N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C28H25FN4O4S — CID 89015316

About N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 89015316) has the molecular formula C28H25FN4O4S and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• PubChem CID: 89015316
• Molecular Formula: C28H25FN4O4S
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• SMILES: NC(=O)NC1(C=O)Cc2ccc(NC(=O)CN3C(=O)CC(c4ccc(F)cc4)Sc4ccccc43)cc2C1
• InChI: InChI=1S/C28H25FN4O4S/c29-20-8-5-17(6-9-20)24-12-26(36)33(22-3-1-2-4-23(22)38-24)15-25(35)31-21-10-7-18-13-28(16-34,32-27(30)37)14-19(18)11-21/h1-11,16,24H,12-15H2,(H,31,35)(H3,30,32,37)
• InChIKey: FFMGMKVHUFZSJH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The IUPAC name of N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 89015316) is N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

What is the SMILES notation for N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The canonical SMILES for N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is NC(=O)NC1(C=O)Cc2ccc(NC(=O)CN3C(=O)CC(c4ccc(F)cc4)Sc4ccccc43)cc2C1.

What is the InChIKey of N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The InChIKey is FFMGMKVHUFZSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4S/c29-20-8-5-17(6-9-20)24-12-26(36)33(22-3-1-2-4-23(22)38-24)15-25(35)31-21-10-7-18-13-28(16-34,32-27(30)37)14-19(18)11-21/h1-11,16,24H,12-15H2,(H,31,35)(H3,30,32,37).

What are the key properties of N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 532.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(carbamoylamino)-2-formyl-1,3-dihydroinden-5-yl]-2-[2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 89015316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).