N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide

C21H20N2O3S — CID 172627482

IUPACN-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(NC(=O)CCCO)ccc21
InChIInChI=1S/C21H20N2O3S/c1-2-3-12-23-17-11-10-15(22-20(25)9-6-13-24)14-19(17)27-18-8-5-4-7-16(18)21(23)26/h4-5,7-8,10-11,14,24H,6,9,12-13H2,1H3,(H,22,25)
InChIKeyWYPHRKBLQCYGOL-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.53
Rot. Bonds5

About N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide

N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide (PubChem CID 172627482) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide.

Molecular Properties

Compound NameN-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide
PubChem CID172627482
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(NC(=O)CCCO)ccc21
InChIInChI=1S/C21H20N2O3S/c1-2-3-12-23-17-11-10-15(22-20(25)9-6-13-24)14-19(17)27-18-8-5-4-7-16(18)21(23)26/h4-5,7-8,10-11,14,24H,6,9,12-13H2,1H3,(H,22,25)
InChIKeyWYPHRKBLQCYGOL-UHFFFAOYSA-N
XLogP3.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
CID 172627328
5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one
CID 172627394
5-but-2-ynyl-2-[(3-methoxycyclobutyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627444
5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627526
4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
CID 172627464
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide
CID 53095073
2-(benzenesulfonamido)-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)acetamide
CID 53095095
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 95056166
1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627483
N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
CID 172627355

Frequently Asked Questions

What is the IUPAC name of N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide?
The IUPAC name of N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide (CID 172627482) is N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide.
What is the SMILES notation for N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide?
The canonical SMILES for N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide is CC#CCN1C(=O)c2ccccc2Sc2cc(NC(=O)CCCO)ccc21.
What is the InChIKey of N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide?
The InChIKey is WYPHRKBLQCYGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-2-3-12-23-17-11-10-15(22-20(25)9-6-13-24)14-19(17)27-18-8-5-4-7-16(18)21(23)26/h4-5,7-8,10-11,14,24H,6,9,12-13H2,1H3,(H,22,25).
What are the key properties of N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide?
N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide has a molecular weight of 380.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide is sourced from PubChem (CID 172627482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).