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

C25H26N4O2S — CID 89406185

IUPAC4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(Nc3ccc(N)cc3)c2c1
InChIInChI=1S/C25H26N4O2S/c1-17-6-11-22-21(14-17)23(27-20-9-7-19(26)8-10-20)15-25(28-22)29-12-13-32(30,31)24-5-3-2-4-18(24)16-29/h2-11,14-15,30-31H,12-13,16,26H2,1H3,(H,27,28)
InChIKeyGVJGFYMGKIQNQO-UHFFFAOYSA-N
MW446.58 g/mol
LogP6.00
Rot. Bonds3

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

4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine (PubChem CID 89406185) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine
PubChem CID89406185
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(Nc3ccc(N)cc3)c2c1
InChIInChI=1S/C25H26N4O2S/c1-17-6-11-22-21(14-17)23(27-20-9-7-19(26)8-10-20)15-25(28-22)29-12-13-32(30,31)24-5-3-2-4-18(24)16-29/h2-11,14-15,30-31H,12-13,16,26H2,1H3,(H,27,28)
InChIKeyGVJGFYMGKIQNQO-UHFFFAOYSA-N
XLogP6.00
TPSA94.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine (CID 89406185) is 4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(Nc3ccc(N)cc3)c2c1.
What is the InChIKey of 4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine?
The InChIKey is GVJGFYMGKIQNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-6-11-22-21(14-17)23(27-20-9-7-19(26)8-10-20)15-25(28-22)29-12-13-32(30,31)24-5-3-2-4-18(24)16-29/h2-11,14-15,30-31H,12-13,16,26H2,1H3,(H,27,28).
What are the key properties of 4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine?
4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine has a molecular weight of 446.58 g/mol, XLogP of 6.00, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 89406185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).