CID 45368626
PubChem CID
45368626
Structure
Molecular Formula
Status
Non-live
Molecular Weight
522.7 g/mol
Dates
- Create:2010-05-14
Chemical Structure Depiction
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide
InChI=1S/C28H34N4O2S2/c33-36(34,32-16-5-1-2-6-17-32)26-14-12-25(13-15-26)29-28(35)31-20-18-30(19-21-31)22-24-10-7-9-23-8-3-4-11-27(23)24/h3-4,7-15H,1-2,5-6,16-22H2,(H,29,35)
BMANSWUVFIQPJK-UHFFFAOYSA-N
C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)N3CCN(CC3)CC4=CC=CC5=CC=CC=C54
C28H34N4O2S2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
522.7 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
522.21231869 g/mol
Property Name
Monoisotopic Mass
Property Value
522.21231869 g/mol
Property Name
Topological Polar Surface Area
Property Value
96.4 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
808
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS