4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C27H24N2O2S — CID 46536081

IUPAC4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)NCC3CC4c5ccccc5C3c3ccccc34)cc2N1
InChIInChI=1S/C27H24N2O2S/c30-25-11-12-32-24-10-9-16(14-23(24)29-25)27(31)28-15-17-13-22-18-5-1-3-7-20(18)26(17)21-8-4-2-6-19(21)22/h1-10,14,17,22,26H,11-13,15H2,(H,28,31)(H,29,30)
InChIKeyXVJDXAKJPQHPQE-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.15
Rot. Bonds3

About 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 46536081) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID46536081
Molecular FormulaC27H24N2O2S
Molecular Weight440.57 g/mol
Exact Mass440.16
IUPAC Name4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)NCC3CC4c5ccccc5C3c3ccccc34)cc2N1
InChIInChI=1S/C27H24N2O2S/c30-25-11-12-32-24-10-9-16(14-23(24)29-25)27(31)28-15-17-13-22-18-5-1-3-7-20(18)26(17)21-8-4-2-6-19(21)22/h1-10,14,17,22,26H,11-13,15H2,(H,28,31)(H,29,30)
InChIKeyXVJDXAKJPQHPQE-UHFFFAOYSA-N
XLogP5.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide with MolForge

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Related Compounds

4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
4-chloro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 18205686
4-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 5298348
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51075834
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 75462892
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
3-(2-oxoimidazolidin-1-yl)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 55699507
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401
4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 22831162
4-methylsulfonyl-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzamide
CID 25496478

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 46536081) is 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is O=C1CCSc2ccc(C(=O)NCC3CC4c5ccccc5C3c3ccccc34)cc2N1.
What is the InChIKey of 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is XVJDXAKJPQHPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2S/c30-25-11-12-32-24-10-9-16(14-23(24)29-25)27(31)28-15-17-13-22-18-5-1-3-7-20(18)26(17)21-8-4-2-6-19(21)22/h1-10,14,17,22,26H,11-13,15H2,(H,28,31)(H,29,30).
What are the key properties of 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 46536081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).