N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide

C27H30N4OS2 — CID 42370017

About N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide

N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide (PubChem CID 42370017) has the molecular formula C27H30N4OS2 and a molecular weight of 490.70 g/mol. Its IUPAC name is N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 42370017
• Molecular Formula: C27H30N4OS2
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.19
• IUPAC Name: N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide
• SMILES: CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1
• InChI: InChI=1S/C27H30N4OS2/c1-29(26(32)25-10-6-17-33-25)24(19-21-7-3-2-4-8-21)22-11-15-30(16-12-22)20-23-9-5-14-31(23)27-28-13-18-34-27/h2-10,13-14,17-18,22,24H,11-12,15-16,19-20H2,1H3/t24-/m0/s1
• InChIKey: QJZGYTPTSRYCGM-DEOSSOPVSA-N
• XLogP: 5.59
• TPSA: 41.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide?

The IUPAC name of N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide (CID 42370017) is N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide?

The canonical SMILES for N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide is CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1.

What is the InChIKey of N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide?

The InChIKey is QJZGYTPTSRYCGM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N4OS2/c1-29(26(32)25-10-6-17-33-25)24(19-21-7-3-2-4-8-21)22-11-15-30(16-12-22)20-23-9-5-14-31(23)27-28-13-18-34-27/h2-10,13-14,17-18,22,24H,11-12,15-16,19-20H2,1H3/t24-/m0/s1.

What are the key properties of N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide?

N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 490.70 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 42370017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).