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

C23H30N4O3S — CID 71262346

IUPACN-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide
SMILESCC1=CC[C@@H]2N=C(N3CCS(=O)(=O)c4ccccc4C3)C[C@H](NC(=O)C3CCN3)C2C1
InChIInChI=1S/C23H30N4O3S/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/h2-6,17-20,24H,7-14H2,1H3,(H,26,28)/t17?,18-,19?,20-/m0/s1
InChIKeyCXLFCDPAKDJJSK-PCODVIEZSA-N
MW442.59 g/mol
LogP1.65
Rot. Bonds2

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

N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide (PubChem CID 71262346) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide
PubChem CID71262346
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide
SMILESCC1=CC[C@@H]2N=C(N3CCS(=O)(=O)c4ccccc4C3)C[C@H](NC(=O)C3CCN3)C2C1
InChIInChI=1S/C23H30N4O3S/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/h2-6,17-20,24H,7-14H2,1H3,(H,26,28)/t17?,18-,19?,20-/m0/s1
InChIKeyCXLFCDPAKDJJSK-PCODVIEZSA-N
XLogP1.65
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide?
The IUPAC name of N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide (CID 71262346) is N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide.
What is the SMILES notation for N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide?
The canonical SMILES for N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide is CC1=CC[C@@H]2N=C(N3CCS(=O)(=O)c4ccccc4C3)C[C@H](NC(=O)C3CCN3)C2C1.
What is the InChIKey of N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide?
The InChIKey is CXLFCDPAKDJJSK-PCODVIEZSA-N. The full InChI is InChI=1S/C23H30N4O3S/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/h2-6,17-20,24H,7-14H2,1H3,(H,26,28)/t17?,18-,19?,20-/m0/s1.
What are the key properties of N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide?
N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5,8,8a-hexahydroquinolin-4-yl]azetidine-2-carboxamide is sourced from PubChem (CID 71262346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).