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

C23H23N3O3S — CID 172627355

IUPACN-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(NC(=O)C3CC(COC)C3)cnc21
InChIInChI=1S/C23H23N3O3S/c1-3-4-9-26-21-20(30-19-8-6-5-7-18(19)23(26)28)12-17(13-24-21)25-22(27)16-10-15(11-16)14-29-2/h5-8,12-13,15-16H,9-11,14H2,1-2H3,(H,25,27)
InChIKeyPRVHIZJBUPRLIM-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.83
Rot. Bonds5

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

N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide (PubChem CID 172627355) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
PubChem CID172627355
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide
SMILESCC#CCN1C(=O)c2ccccc2Sc2cc(NC(=O)C3CC(COC)C3)cnc21
InChIInChI=1S/C23H23N3O3S/c1-3-4-9-26-21-20(30-19-8-6-5-7-18(19)23(26)28)12-17(13-24-21)25-22(27)16-10-15(11-16)14-29-2/h5-8,12-13,15-16H,9-11,14H2,1-2H3,(H,25,27)
InChIKeyPRVHIZJBUPRLIM-UHFFFAOYSA-N
XLogP3.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-methoxycyclobutyl)amino]benzo[b][1,4]benzothiazepin-6-one
CID 172627444
5-but-2-ynyl-2-(pyridazin-4-ylamino)benzo[b][1,4]benzothiazepin-6-one
CID 172627394
4-[(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1,3,5-triazine-2-carbonitrile
CID 172627464
N-(5-but-2-ynyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-4-hydroxybutanamide
CID 172627482
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
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
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide
CID 53034915
N-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]cyclopropanecarboxamide
CID 110604617
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182619
3-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzene-1,3-dicarboxamide
CID 172627475

Frequently Asked Questions

What is the IUPAC name of N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide (CID 172627355) is N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide is CC#CCN1C(=O)c2ccccc2Sc2cc(NC(=O)C3CC(COC)C3)cnc21.
What is the InChIKey of N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide?
The InChIKey is PRVHIZJBUPRLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-3-4-9-26-21-20(30-19-8-6-5-7-18(19)23(26)28)12-17(13-24-21)25-22(27)16-10-15(11-16)14-29-2/h5-8,12-13,15-16H,9-11,14H2,1-2H3,(H,25,27).
What are the key properties of N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide?
N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-but-2-ynyl-6-oxopyrido[3,2-b][1,4]benzothiazepin-2-yl)-3-(methoxymethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 172627355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).