N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide

C29H30Cl3N3O3S — CID 68936145

About N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 68936145) has the molecular formula C29H30Cl3N3O3S and a molecular weight of 607.00 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 68936145
• Molecular Formula: C29H30Cl3N3O3S
• Molecular Weight: 607.00 g/mol
• Exact Mass: 605.11
• IUPAC Name: N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3sc4ccccc4c3Cl)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C29H30Cl3N3O3S/c1-17(36)34-12-9-18(10-13-34)28(37)35-14-11-24(21(16-35)19-7-8-22(30)23(31)15-19)33(2)29(38)27-26(32)20-5-3-4-6-25(20)39-27/h3-8,15,18,21,24H,9-14,16H2,1-2H3/t21-,24+/m0/s1
• InChIKey: CSFLEOBQGGVZQV-XUZZJYLKSA-N
• XLogP: 6.58
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.00
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide (CID 68936145) is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3sc4ccccc4c3Cl)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1.

What is the InChIKey of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is CSFLEOBQGGVZQV-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H30Cl3N3O3S/c1-17(36)34-12-9-18(10-13-34)28(37)35-14-11-24(21(16-35)19-7-8-22(30)23(31)15-19)33(2)29(38)27-26(32)20-5-3-4-6-25(20)39-27/h3-8,15,18,21,24H,9-14,16H2,1-2H3/t21-,24+/m0/s1.

What are the key properties of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide?

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 607.00 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-chloro-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 68936145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).