2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide

C27H25N3O2S — CID 39474944

IUPAC2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)NCc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C27H25N3O2S/c28-18-22-10-2-4-13-24(22)33-25-14-5-3-12-23(25)26(31)29-19-20-9-8-11-21(17-20)27(32)30-15-6-1-7-16-30/h2-5,8-14,17H,1,6-7,15-16,19H2,(H,29,31)
InChIKeyAPXOQJGHAGXOMJ-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.27
Rot. Bonds6

About 2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide

2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide (PubChem CID 39474944) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
PubChem CID39474944
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)NCc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C27H25N3O2S/c28-18-22-10-2-4-13-24(22)33-25-14-5-3-12-23(25)26(31)29-19-20-9-8-11-21(17-20)27(32)30-15-6-1-7-16-30/h2-5,8-14,17H,1,6-7,15-16,19H2,(H,29,31)
InChIKeyAPXOQJGHAGXOMJ-UHFFFAOYSA-N
XLogP5.27
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
2-anilino-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 55722118
2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 55693306
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
1-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]indole-3-carboxamide
CID 51120858
2-[cyclopropanecarbonyl(methyl)amino]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 55961993
4-propan-2-ylsulfanyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 47057188
N-methyl-N-[2-[[3-(piperidine-1-carbonyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55966598
2-(2-cyanophenyl)sulfanyl-N-(2,2-dimethylpropyl)benzamide
CID 17139487
2-methyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 55693333
2,3-dimethyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]quinoxaline-6-carboxamide
CID 55692999
N-butyl-2-(2-cyanophenyl)sulfanylbenzamide
CID 36711444

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide (CID 39474944) is 2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide is N#Cc1ccccc1Sc1ccccc1C(=O)NCc1cccc(C(=O)N2CCCCC2)c1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?
The InChIKey is APXOQJGHAGXOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c28-18-22-10-2-4-13-24(22)33-25-14-5-3-12-23(25)26(31)29-19-20-9-8-11-21(17-20)27(32)30-15-6-1-7-16-30/h2-5,8-14,17H,1,6-7,15-16,19H2,(H,29,31).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide has a molecular weight of 455.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide is sourced from PubChem (CID 39474944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).