N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide

C33H29ClN4O2S — CID 73330868

About N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide

N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide (PubChem CID 73330868) has the molecular formula C33H29ClN4O2S and a molecular weight of 581.14 g/mol. Its IUPAC name is N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide
• PubChem CID: 73330868
• Molecular Formula: C33H29ClN4O2S
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.17
• IUPAC Name: N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide
• SMILES: O=C(NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1)c1ccncc1
• InChI: InChI=1S/C33H29ClN4O2S/c34-30-28-6-1-2-7-29(28)41-31(30)33(40)38(21-22-4-3-5-25(20-22)23-12-16-35-17-13-23)27-10-8-26(9-11-27)37-32(39)24-14-18-36-19-15-24/h1-7,12-20,26-27H,8-11,21H2,(H,37,39)
• InChIKey: SPDDMDHWUPFPMR-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide?

The IUPAC name of N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide (CID 73330868) is N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide?

The canonical SMILES for N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide is O=C(NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1)c1ccncc1.

What is the InChIKey of N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide?

The InChIKey is SPDDMDHWUPFPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN4O2S/c34-30-28-6-1-2-7-29(28)41-31(30)33(40)38(21-22-4-3-5-25(20-22)23-12-16-35-17-13-23)27-10-8-26(9-11-27)37-32(39)24-14-18-36-19-15-24/h1-7,12-20,26-27H,8-11,21H2,(H,37,39).

What are the key properties of N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide?

N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide has a molecular weight of 581.14 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[(3-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]pyridine-4-carboxamide is sourced from PubChem (CID 73330868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).