N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide

C28H36N4O5S — CID 23911294

About N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide

N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 23911294) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 23911294
• Molecular Formula: C28H36N4O5S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccc(C(=O)N(CC2CCCO2)C2CC(C(=O)N3CCCNCC3)N(C(=O)c3cccs3)C2)cc1
• InChI: InChI=1S/C28H36N4O5S/c1-36-22-9-7-20(8-10-22)26(33)31(19-23-5-2-15-37-23)21-17-24(27(34)30-13-4-11-29-12-14-30)32(18-21)28(35)25-6-3-16-38-25/h3,6-10,16,21,23-24,29H,2,4-5,11-15,17-19H2,1H3
• InChIKey: IHHVLOKJDKQEPZ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	2.48
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-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (CID 23911294) is N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(C(=O)N(CC2CCCO2)C2CC(C(=O)N3CCCNCC3)N(C(=O)c3cccs3)C2)cc1.

What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is IHHVLOKJDKQEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-36-22-9-7-20(8-10-22)26(33)31(19-23-5-2-15-37-23)21-17-24(27(34)30-13-4-11-29-12-14-30)32(18-21)28(35)25-6-3-16-38-25/h3,6-10,16,21,23-24,29H,2,4-5,11-15,17-19H2,1H3.

What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?

N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 540.69 g/mol, XLogP of 2.48, 7 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-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 23911294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).