N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide

C24H24N2O3S — CID 172627328

IUPACN-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(NC(=O)C3CC(COC)C3)ccc21
InChIInChI=1S/C24H24N2O3S/c1-3-4-11-26-20-10-9-18(25-23(27)17-12-16(13-17)15-29-2)14-22(20)30-21-8-6-5-7-19(21)24(26)28/h5-10,14,16-17H,11-13,15H2,1-2H3,(H,25,27)
InChIKeyDSXIJIQVRROFBZ-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.43
Rot. Bonds5

About N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide

N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide (PubChem CID 172627328) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
PubChem CID172627328
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(NC(=O)C3CC(COC)C3)ccc21
InChIInChI=1S/C24H24N2O3S/c1-3-4-11-26-20-10-9-18(25-23(27)17-12-16(13-17)15-29-2)14-22(20)30-21-8-6-5-7-19(21)24(26)28/h5-10,14,16-17H,11-13,15H2,1-2H3,(H,25,27)
InChIKeyDSXIJIQVRROFBZ-UHFFFAOYSA-N
XLogP4.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide with MolForge

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Related Compounds

N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
CID 172627355
5-but-2-ynyl-2-[(3-methoxycyclobutyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627444
N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide
CID 172627482
4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
CID 172627464
5-but-2-ynyl-2-[(3-fluoro-4-methyl-2-pyridinyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627526
1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide
CID 53034915
3-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzene-1,3-dicarboxamide
CID 172627475
N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 50808245
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
CID 172627261
1-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627483

Frequently Asked Questions

What is the IUPAC name of N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide (CID 172627328) is N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide is CC#CCN1C(=O)c2ccccc2Sc2cc(NC(=O)C3CC(COC)C3)ccc21.
What is the InChIKey of N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide?
The InChIKey is DSXIJIQVRROFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-3-4-11-26-20-10-9-18(25-23(27)17-12-16(13-17)15-29-2)14-22(20)30-21-8-6-5-7-19(21)24(26)28/h5-10,14,16-17H,11-13,15H2,1-2H3,(H,25,27).
What are the key properties of N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide?
N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 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)-3-(methoxymethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 172627328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).