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

C30H29ClN4O3S — CID 67078029

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

5-(4-chlorophenyl)-3-[(4-phenylmethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (PubChem CID 67078029) has the molecular formula C30H29ClN4O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(4-phenylmethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-[(4-phenylmethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 67078029
• Molecular Formula: C30H29ClN4O3S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.16
• IUPAC Name: 5-(4-chlorophenyl)-3-[(4-phenylmethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCNC1
• InChI: InChI=1S/C30H29ClN4O3S/c31-22-10-8-21(9-11-22)27-17-26(28(39-27)29(36)33-24-7-4-16-32-18-24)35-30(37)34-23-12-14-25(15-13-23)38-19-20-5-2-1-3-6-20/h1-3,5-6,8-15,17,24,32H,4,7,16,18-19H2,(H,33,36)(H2,34,35,37)/t24-/m0/s1
• InChIKey: IKCUVLJRAQCWGT-DEOSSOPVSA-N
• XLogP: 6.77
• TPSA: 91.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-3-[(4-phenylmethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (CID 67078029) is 5-(4-chlorophenyl)-3-[(4-phenylmethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-3-[(4-phenylmethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCNC1.

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

The InChIKey is IKCUVLJRAQCWGT-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29ClN4O3S/c31-22-10-8-21(9-11-22)27-17-26(28(39-27)29(36)33-24-7-4-16-32-18-24)35-30(37)34-23-12-14-25(15-13-23)38-19-20-5-2-1-3-6-20/h1-3,5-6,8-15,17,24,32H,4,7,16,18-19H2,(H,33,36)(H2,34,35,37)/t24-/m0/s1.

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

5-(4-chlorophenyl)-3-[(4-phenylmethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide has a molecular weight of 561.11 g/mol, XLogP of 6.77, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-[(4-phenylmethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 67078029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).