2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

C19H22N2OS — CID 46800871

IUPAC2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC1CCN(C(=O)CN(C)c2ccccc2)c2ccccc2S1
InChIInChI=1S/C19H22N2OS/c1-15-12-13-21(17-10-6-7-11-18(17)23-15)19(22)14-20(2)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3
InChIKeyQATIGPFPCQKOTD-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.04
Rot. Bonds3

About 2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 46800871) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID46800871
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC1CCN(C(=O)CN(C)c2ccccc2)c2ccccc2S1
InChIInChI=1S/C19H22N2OS/c1-15-12-13-21(17-10-6-7-11-18(17)23-15)19(22)14-20(2)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3
InChIKeyQATIGPFPCQKOTD-UHFFFAOYSA-N
XLogP4.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 98753801
N-tert-butyl-2-[methyl-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]acetamide
CID 51226523
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-ethyl-2-[ethyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]acetamide
CID 9433407
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
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 8544705
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 9048500
1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 18206623
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 41142464

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 46800871) is 2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is CC1CCN(C(=O)CN(C)c2ccccc2)c2ccccc2S1.
What is the InChIKey of 2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is QATIGPFPCQKOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-15-12-13-21(17-10-6-7-11-18(17)23-15)19(22)14-20(2)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 326.47 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 46800871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).