(4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C20H22ClN3O2S — CID 126328559

About (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

(4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126328559) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
• PubChem CID: 126328559
• Molecular Formula: C20H22ClN3O2S
• Molecular Weight: 403.94 g/mol
• Exact Mass: 403.11
• IUPAC Name: (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
• SMILES: N#CC1=C(SCC(=O)N2CCCCCC2)NC(=O)C[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C20H22ClN3O2S/c21-15-7-5-14(6-8-15)16-11-18(25)23-20(17(16)12-22)27-13-19(26)24-9-3-1-2-4-10-24/h5-8,16H,1-4,9-11,13H2,(H,23,25)/t16-/m0/s1
• InChIKey: WSJQHGVCDXAKFZ-INIZCTEOSA-N
• XLogP: 3.81
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.94
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?

The IUPAC name of (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 126328559) is (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

What is the SMILES notation for (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?

The canonical SMILES for (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCC(=O)N2CCCCCC2)NC(=O)C[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?

The InChIKey is WSJQHGVCDXAKFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c21-15-7-5-14(6-8-15)16-11-18(25)23-20(17(16)12-22)27-13-19(26)24-9-3-1-2-4-10-24/h5-8,16H,1-4,9-11,13H2,(H,23,25)/t16-/m0/s1.

What are the key properties of (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?

(4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 403.94 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126328559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).