3240101
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12.3923
8.9282
14.1244
2.866
8.0622
13.2583
6.3301
14.1244
11.5263
9.7942
11.5263
10.6603
10.6603
9.7942
12.3923
8.9282
7.1962
8.0622
6.3301
7.1962
14.1244
13.2583
5.4641
14.9904
14.9904
4.5981
5.4641
15.8843
15.8843
3.732
4.5981
16.7904
3.732
16.7904
2
12.0632
9.2573
12.1369
11.7383
10.2617
11.0588
9.1836
9.5822
11.0588
10.2617
11.9938
12.7908
8.2742
8.6728
7.5947
6.7976
6.7976
7.5947
6.1181
5.7196
14.1244
4.5981
6.001
15.8772
15.8772
3.1951
4.5981
17.3261
17.3261
2.31
1.4631
1.69
1.25
2.25
-1.75
-2.25
0.75
-0.25
-0.25
1.25
-0.25
0.75
0.75
-0.75
1.25
-0.25
-0.75
1.25
1.25
-0.25
0.75
-0.75
-0.75
0.75
-0.75
-0.25
0.75
-0.25
-1.75
-0.7847
1.2847
-0.75
-2.25
-0.2708
-1.75
0.7708
-1.75
0.06
0.44
0.6423
1.3326
-1.225
-1.225
-0.1423
-0.8326
1.725
1.725
-1.225
-1.225
-0.8326
-0.1423
1.725
1.725
-1.225
-1.225
1.3326
0.6423
1.87
0.37
-2.06
-1.4046
1.9046
-0.44
-2.87
-0.5829
1.0829
-1.2131
-1.44
-2.2869
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
770
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07BB0004000000000000000000000000000000000003C78C1020000000000B14000001E04100000000D0CC1980633C683C004008C02255250008208002522090888010E6CC88C663AC4F59B9431A86CD713C8E9E7B8C8008E00400000000200008080000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-2-thioxo-1H-quinazolin-4-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[4-[[4-(4-methoxyphenyl)-1-piperazinyl]-oxomethyl]cyclohexyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]carbonylcyclohexyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-2-thioxo-1H-quinazolin-4-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C27H32N4O3S/c1-34-22-12-10-21(11-13-22)29-14-16-30(17-15-29)25(32)20-8-6-19(7-9-20)18-31-26(33)23-4-2-3-5-24(23)28-27(31)35/h2-5,10-13,19-20H,6-9,14-18H2,1H3,(H,28,35)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LOIZBJVKBCDYBR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
492.219512
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C27H32N4O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
492.63298
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3CCC(CC3)CN4C(=O)C5=CC=CC=C5NC4=S
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3CCC(CC3)CN4C(=O)C5=CC=CC=C5NC4=S
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
97.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
492.219512
35
0
0
0
0
0
0
0
1
5