N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide

C23H32N4O3S — CID 118370280

About N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide

N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide (PubChem CID 118370280) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide
• PubChem CID: 118370280
• Molecular Formula: C23H32N4O3S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.22
• IUPAC Name: N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide
• SMILES: CC1=CC[C@@H]2NC(N3CCS(=O)(=O)c4ccccc4C3)C[C@H](NC(=O)C3CCN3)[C@@H]2C1
• InChI: InChI=1S/C23H32N4O3S/c1-15-6-7-18-17(12-15)20(26-23(28)19-8-9-24-19)13-22(25-18)27-10-11-31(29,30)21-5-3-2-4-16(21)14-27/h2-6,17-20,22,24-25H,7-14H2,1H3,(H,26,28)/t17-,18+,19?,20+,22?/m1/s1
• InChIKey: WYJAHBBAUVTKRS-DMOLHCQYSA-N
• XLogP: 1.17
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide?

The IUPAC name of N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide (CID 118370280) is N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide.

What is the SMILES notation for N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide?

The canonical SMILES for N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide is CC1=CC[C@@H]2NC(N3CCS(=O)(=O)c4ccccc4C3)C[C@H](NC(=O)C3CCN3)[C@@H]2C1.

What is the InChIKey of N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide?

The InChIKey is WYJAHBBAUVTKRS-DMOLHCQYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-15-6-7-18-17(12-15)20(26-23(28)19-8-9-24-19)13-22(25-18)27-10-11-31(29,30)21-5-3-2-4-16(21)14-27/h2-6,17-20,22,24-25H,7-14H2,1H3,(H,26,28)/t17-,18+,19?,20+,22?/m1/s1.

What are the key properties of N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide?

N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,4aR,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1,2,3,4,4a,5,8,8a-octahydroquinolin-4-yl]azetidine-2-carboxamide is sourced from PubChem (CID 118370280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).