2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide

C29H31N3O2S2 — CID 70908044

About 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide

2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 70908044) has the molecular formula C29H31N3O2S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 70908044
• Molecular Formula: C29H31N3O2S2
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)CCC4CC=CS4)CC3)n2)cc1
• InChI: InChI=1S/C29H31N3O2S2/c1-20-8-10-21(11-9-20)24-6-2-3-7-25(24)30-28(34)26-19-36-29(31-26)22-14-16-32(17-15-22)27(33)13-12-23-5-4-18-35-23/h2-4,6-11,18-19,22-23H,5,12-17H2,1H3,(H,30,34)
• InChIKey: VDIAPKHDLLJCLR-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide (CID 70908044) is 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide is Cc1ccc(-c2ccccc2NC(=O)c2csc(C3CCN(C(=O)CCC4CC=CS4)CC3)n2)cc1.

What is the InChIKey of 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is VDIAPKHDLLJCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S2/c1-20-8-10-21(11-9-20)24-6-2-3-7-25(24)30-28(34)26-19-36-29(31-26)22-14-16-32(17-15-22)27(33)13-12-23-5-4-18-35-23/h2-4,6-11,18-19,22-23H,5,12-17H2,1H3,(H,30,34).

What are the key properties of 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide?

2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 517.72 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70908044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).