(3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide

C27H32N4O3S — CID 92897080

About (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide

(3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (PubChem CID 92897080) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
• PubChem CID: 92897080
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
• SMILES: COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)c1
• InChI: InChI=1S/C27H32N4O3S/c1-18-7-10-22(11-8-18)35-27-25(28-13-14-29-27)31-15-5-6-20(17-31)26(32)30-19(2)23-16-21(33-3)9-12-24(23)34-4/h7-14,16,19-20H,5-6,15,17H2,1-4H3,(H,30,32)/t19-,20-/m0/s1
• InChIKey: NJIOBBNGTTWTFK-PMACEKPBSA-N
• XLogP: 5.05
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide (CID 92897080) is (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CCCN(c3nccnc3Sc3ccc(C)cc3)C2)c1.

What is the InChIKey of (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?

The InChIKey is NJIOBBNGTTWTFK-PMACEKPBSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-18-7-10-22(11-8-18)35-27-25(28-13-14-29-27)31-15-5-6-20(17-31)26(32)30-19(2)23-16-21(33-3)9-12-24(23)34-4/h7-14,16,19-20H,5-6,15,17H2,1-4H3,(H,30,32)/t19-,20-/m0/s1.

What are the key properties of (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide?

(3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92897080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).