2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide

C24H29N3OS — CID 55742348

IUPAC2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
SMILESCC1CC(C)CN(CCCNC(=O)c2ccccc2Sc2ccccc2C#N)C1
InChIInChI=1S/C24H29N3OS/c1-18-14-19(2)17-27(16-18)13-7-12-26-24(28)21-9-4-6-11-23(21)29-22-10-5-3-8-20(22)15-25/h3-6,8-11,18-19H,7,12-14,16-17H2,1-2H3,(H,26,28)
InChIKeyBQGRWERJMDDTAH-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.81
Rot. Bonds7

About 2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide

2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide (PubChem CID 55742348) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
PubChem CID55742348
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
SMILESCC1CC(C)CN(CCCNC(=O)c2ccccc2Sc2ccccc2C#N)C1
InChIInChI=1S/C24H29N3OS/c1-18-14-19(2)17-27(16-18)13-7-12-26-24(28)21-9-4-6-11-23(21)29-22-10-5-3-8-20(22)15-25/h3-6,8-11,18-19H,7,12-14,16-17H2,1-2H3,(H,26,28)
InChIKeyBQGRWERJMDDTAH-UHFFFAOYSA-N
XLogP4.81
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide
CID 60575687
N-butyl-2-(2-cyanophenyl)sulfanylbenzamide
CID 36711444
2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide
CID 55527545
2-(2-cyanophenyl)sulfanyl-N-(3-phenylsulfanylpropyl)benzamide
CID 38769783
2-(2-cyanophenyl)sulfanyl-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]benzamide
CID 60576162
2-(2-cyanophenyl)sulfanyl-N-(2,2-dimethylpropyl)benzamide
CID 17139487
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-oxo-1H-quinoline-3-carboxamide
CID 94812474
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2,5-dimethylbenzamide
CID 100532484
2-(2-cyanophenyl)sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 33439704
2-(2-cyanophenyl)sulfanyl-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 33091613
N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide
CID 55982884
2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 60545040

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide (CID 55742348) is 2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide is CC1CC(C)CN(CCCNC(=O)c2ccccc2Sc2ccccc2C#N)C1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide?
The InChIKey is BQGRWERJMDDTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-18-14-19(2)17-27(16-18)13-7-12-26-24(28)21-9-4-6-11-23(21)29-22-10-5-3-8-20(22)15-25/h3-6,8-11,18-19H,7,12-14,16-17H2,1-2H3,(H,26,28).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide has a molecular weight of 407.58 g/mol, XLogP of 4.81, 7 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-(3,5-dimethylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 55742348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).