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

C28H32N4O2S — CID 26357642

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

N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide (PubChem CID 26357642) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide.

Molecular Properties

• Compound Name: N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide
• PubChem CID: 26357642
• Molecular Formula: C28H32N4O2S
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.22
• IUPAC Name: N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide
• SMILES: Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1
• InChI: InChI=1S/C28H32N4O2S/c1-21-25(12-17-34-21)27(33)30(2)26(19-22-7-4-3-5-8-22)23-10-15-31(16-11-23)20-24-9-6-14-32(24)28-29-13-18-35-28/h3-9,12-14,17-18,23,26H,10-11,15-16,19-20H2,1-2H3/t26-/m0/s1
• InChIKey: HHGFNEMIDKCGLG-SANMLTNESA-N
• XLogP: 5.43
• TPSA: 54.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide (CID 26357642) is N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide.

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

The canonical SMILES for N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide is Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1.

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

The InChIKey is HHGFNEMIDKCGLG-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-21-25(12-17-34-21)27(33)30(2)26(19-22-7-4-3-5-8-22)23-10-15-31(16-11-23)20-24-9-6-14-32(24)28-29-13-18-35-28/h3-9,12-14,17-18,23,26H,10-11,15-16,19-20H2,1-2H3/t26-/m0/s1.

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

N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide has a molecular weight of 488.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-dimethyl-N-[(1S)-2-phenyl-1-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-4-yl]ethyl]furan-3-carboxamide is sourced from PubChem (CID 26357642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).