N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide

C26H34N4O5S — CID 23931501

About N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide

N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide (PubChem CID 23931501) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide
• PubChem CID: 23931501
• Molecular Formula: C26H34N4O5S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide
• SMILES: COCCN(C(=O)c1cccs1)C1CC(C(=O)N2CCCNCC2)N(C(=O)c2cccc(OC)c2)C1
• InChI: InChI=1S/C26H34N4O5S/c1-34-14-13-29(26(33)23-8-4-15-36-23)20-17-22(25(32)28-11-5-9-27-10-12-28)30(18-20)24(31)19-6-3-7-21(16-19)35-2/h3-4,6-8,15-16,20,22,27H,5,9-14,17-18H2,1-2H3
• InChIKey: IAFZCUUMQPRLFR-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide?

The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide (CID 23931501) is N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide is COCCN(C(=O)c1cccs1)C1CC(C(=O)N2CCCNCC2)N(C(=O)c2cccc(OC)c2)C1.

What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide?

The InChIKey is IAFZCUUMQPRLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-34-14-13-29(26(33)23-8-4-15-36-23)20-17-22(25(32)28-11-5-9-27-10-12-28)30(18-20)24(31)19-6-3-7-21(16-19)35-2/h3-4,6-8,15-16,20,22,27H,5,9-14,17-18H2,1-2H3.

What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide?

N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide is sourced from PubChem (CID 23931501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).