N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide

C30H25N3O2S — CID 20887944

IUPACN-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)N1CCCc2ccccc21
InChIInChI=1S/C30H25N3O2S/c34-29-24-13-5-7-15-27(24)36-28-17-16-23(19-26(28)33(29)20-21-9-2-1-3-10-21)31-30(35)32-18-8-12-22-11-4-6-14-25(22)32/h1-7,9-11,13-17,19H,8,12,18,20H2,(H,31,35)
InChIKeyVQRKLVOJKHOCDO-UHFFFAOYSA-N
MW491.62 g/mol
LogP6.98
Rot. Bonds3

About N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide

N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 20887944) has the molecular formula C30H25N3O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID20887944
Molecular FormulaC30H25N3O2S
Molecular Weight491.62 g/mol
Exact Mass491.17
IUPAC NameN-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)N1CCCc2ccccc21
InChIInChI=1S/C30H25N3O2S/c34-29-24-13-5-7-15-27(24)36-28-17-16-23(19-26(28)33(29)20-21-9-2-1-3-10-21)31-30(35)32-18-8-12-22-11-4-6-14-25(22)32/h1-7,9-11,13-17,19H,8,12,18,20H2,(H,31,35)
InChIKeyVQRKLVOJKHOCDO-UHFFFAOYSA-N
XLogP6.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide with MolForge

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Related Compounds

N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-4-methylpiperidine-1-carboxamide
CID 22511648
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 20887938
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 22511663
5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 4123799
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108873569
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)morpholine-4-carboxamide
CID 22511607
5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46372230
N-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)-2,3-dihydroindole-1-carboxamide
CID 3235768

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide (CID 20887944) is N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide is O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)N1CCCc2ccccc21.
What is the InChIKey of N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is VQRKLVOJKHOCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2S/c34-29-24-13-5-7-15-27(24)36-28-17-16-23(19-26(28)33(29)20-21-9-2-1-3-10-21)31-30(35)32-18-8-12-22-11-4-6-14-25(22)32/h1-7,9-11,13-17,19H,8,12,18,20H2,(H,31,35).
What are the key properties of N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 20887944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).