1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C18H19N3O4S — CID 136576503

About 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 136576503) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 136576503
• Molecular Formula: C18H19N3O4S
• Molecular Weight: 373.43 g/mol
• Exact Mass: 373.11
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1nccs1)C1CCCN1C(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H19N3O4S/c22-16(20-18-19-6-10-26-18)13-3-1-7-21(13)17(23)12-4-5-14-15(11-12)25-9-2-8-24-14/h4-6,10-11,13H,1-3,7-9H2,(H,19,20,22)
• InChIKey: HRWROJUOMKWOHH-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.43
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 136576503) is 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)C1CCCN1C(=O)c1ccc2c(c1)OCCCO2.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is HRWROJUOMKWOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-16(20-18-19-6-10-26-18)13-3-1-7-21(13)17(23)12-4-5-14-15(11-12)25-9-2-8-24-14/h4-6,10-11,13H,1-3,7-9H2,(H,19,20,22).

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 373.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 136576503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).