2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide

C23H26N6O3S — CID 89406083

IUPAC2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NC(=O)C(C)(C)N=[N+]=[N-])c2c1
InChIInChI=1S/C23H26N6O3S/c1-15-8-9-18-17(12-15)19(26-22(30)23(2,3)27-28-24)13-21(25-18)29-10-11-33(31,32)20-7-5-4-6-16(20)14-29/h4-9,12-13,31-32H,10-11,14H2,1-3H3,(H,25,26,30)
InChIKeyODYOHFNIYZISPM-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.70
Rot. Bonds4

About 2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide

2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide (PubChem CID 89406083) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide
PubChem CID89406083
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NC(=O)C(C)(C)N=[N+]=[N-])c2c1
InChIInChI=1S/C23H26N6O3S/c1-15-8-9-18-17(12-15)19(26-22(30)23(2,3)27-28-24)13-21(25-18)29-10-11-33(31,32)20-7-5-4-6-16(20)14-29/h4-9,12-13,31-32H,10-11,14H2,1-3H3,(H,25,26,30)
InChIKeyODYOHFNIYZISPM-UHFFFAOYSA-N
XLogP5.70
TPSA134.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide?
The IUPAC name of 2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide (CID 89406083) is 2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NC(=O)C(C)(C)N=[N+]=[N-])c2c1.
What is the InChIKey of 2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide?
The InChIKey is ODYOHFNIYZISPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-15-8-9-18-17(12-15)19(26-22(30)23(2,3)27-28-24)13-21(25-18)29-10-11-33(31,32)20-7-5-4-6-16(20)14-29/h4-9,12-13,31-32H,10-11,14H2,1-3H3,(H,25,26,30).
What are the key properties of 2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide?
2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide has a molecular weight of 466.57 g/mol, XLogP of 5.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 89406083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).