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

C24H29N3OS — CID 60575687

IUPAC2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide
SMILESCC1CC(C)CN(CC(C)NC(=O)c2ccccc2Sc2ccccc2C#N)C1
InChIInChI=1S/C24H29N3OS/c1-17-12-18(2)15-27(14-17)16-19(3)26-24(28)21-9-5-7-11-23(21)29-22-10-6-4-8-20(22)13-25/h4-11,17-19H,12,14-16H2,1-3H3,(H,26,28)
InChIKeyBJIIKSKONSOHSM-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.81
Rot. Bonds6

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

2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide (PubChem CID 60575687) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide
PubChem CID60575687
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide
SMILESCC1CC(C)CN(CC(C)NC(=O)c2ccccc2Sc2ccccc2C#N)C1
InChIInChI=1S/C24H29N3OS/c1-17-12-18(2)15-27(14-17)16-19(3)26-24(28)21-9-5-7-11-23(21)29-22-10-6-4-8-20(22)13-25/h4-11,17-19H,12,14-16H2,1-3H3,(H,26,28)
InChIKeyBJIIKSKONSOHSM-UHFFFAOYSA-N
XLogP4.81
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide (CID 60575687) is 2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide is CC1CC(C)CN(CC(C)NC(=O)c2ccccc2Sc2ccccc2C#N)C1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide?
The InChIKey is BJIIKSKONSOHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-17-12-18(2)15-27(14-17)16-19(3)26-24(28)21-9-5-7-11-23(21)29-22-10-6-4-8-20(22)13-25/h4-11,17-19H,12,14-16H2,1-3H3,(H,26,28).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide has a molecular weight of 407.58 g/mol, XLogP of 4.81, 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-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 60575687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).