4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile

C23H27N3OS — CID 55739612

IUPAC4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile
SMILESCCCN(CC(=O)N1CCC(C)Sc2ccccc21)Cc1ccc(C#N)cc1
InChIInChI=1S/C23H27N3OS/c1-3-13-25(16-20-10-8-19(15-24)9-11-20)17-23(27)26-14-12-18(2)28-22-7-5-4-6-21(22)26/h4-11,18H,3,12-14,16-17H2,1-2H3
InChIKeySDQMWPSRVGHWQV-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.69
Rot. Bonds6

About 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile

4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile (PubChem CID 55739612) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile
PubChem CID55739612
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile
SMILESCCCN(CC(=O)N1CCC(C)Sc2ccccc21)Cc1ccc(C#N)cc1
InChIInChI=1S/C23H27N3OS/c1-3-13-25(16-20-10-8-19(15-24)9-11-20)17-23(27)26-14-12-18(2)28-22-7-5-4-6-21(22)26/h4-11,18H,3,12-14,16-17H2,1-2H3
InChIKeySDQMWPSRVGHWQV-UHFFFAOYSA-N
XLogP4.69
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile with MolForge

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Related Compounds

2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
N-methyl-N-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]furan-2-carboxamide
CID 94635248
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide
CID 51226523
2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 98753801
N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55462539
2-[(2,4-difluorophenyl)methyl-methylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51112852
(4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 9251890
1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 41142464
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] carbamimidothioate
CID 36521926
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 4884992
(2-ethyl-5-methylpyrazol-3-yl)-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 95766955

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile (CID 55739612) is 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile is CCCN(CC(=O)N1CCC(C)Sc2ccccc21)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile?
The InChIKey is SDQMWPSRVGHWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-3-13-25(16-20-10-8-19(15-24)9-11-20)17-23(27)26-14-12-18(2)28-22-7-5-4-6-21(22)26/h4-11,18H,3,12-14,16-17H2,1-2H3.
What are the key properties of 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile?
4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile has a molecular weight of 393.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-propylamino]methyl]benzonitrile is sourced from PubChem (CID 55739612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).