5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

C25H27ClN4O4S — CID 67077972

About 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (PubChem CID 67077972) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 67077972
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
• SMILES: COc1ccc(NC(=O)Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)N[C@H]2CCCNC2)cc1OC
• InChI: InChI=1S/C25H27ClN4O4S/c1-33-20-10-9-17(12-21(20)34-2)29-25(32)30-19-13-22(15-5-7-16(26)8-6-15)35-23(19)24(31)28-18-4-3-11-27-14-18/h5-10,12-13,18,27H,3-4,11,14H2,1-2H3,(H,28,31)(H2,29,30,32)/t18-/m0/s1
• InChIKey: HYIKWSBRIKROFL-SFHVURJKSA-N
• XLogP: 5.21
• TPSA: 100.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (CID 67077972) is 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is COc1ccc(NC(=O)Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)N[C@H]2CCCNC2)cc1OC.

What is the InChIKey of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?

The InChIKey is HYIKWSBRIKROFL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-33-20-10-9-17(12-21(20)34-2)29-25(32)30-19-13-22(15-5-7-16(26)8-6-15)35-23(19)24(31)28-18-4-3-11-27-14-18/h5-10,12-13,18,27H,3-4,11,14H2,1-2H3,(H,28,31)(H2,29,30,32)/t18-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?

5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide has a molecular weight of 515.04 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 67077972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).