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

C20H22N2O2S — CID 51183128

IUPAC2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC(=O)c1cccc(NCC(=O)N2CCC(C)Sc3ccccc32)c1
InChIInChI=1S/C20H22N2O2S/c1-14-10-11-22(18-8-3-4-9-19(18)25-14)20(24)13-21-17-7-5-6-16(12-17)15(2)23/h3-9,12,14,21H,10-11,13H2,1-2H3
InChIKeyZNMWWRUTSAWOBJ-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.22
Rot. Bonds4

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

2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 51183128) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID51183128
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC(=O)c1cccc(NCC(=O)N2CCC(C)Sc3ccccc32)c1
InChIInChI=1S/C20H22N2O2S/c1-14-10-11-22(18-8-3-4-9-19(18)25-14)20(24)13-21-17-7-5-6-16(12-17)15(2)23/h3-9,12,14,21H,10-11,13H2,1-2H3
InChIKeyZNMWWRUTSAWOBJ-UHFFFAOYSA-N
XLogP4.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 8821003
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 16531091
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[3-(2-methylpyrimidin-4-yl)anilino]ethanone
CID 47026100
2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide
CID 42940566
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 33164881
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483416
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483415
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-methylpiperidine-1-carbonyl)anilino]ethanone
CID 54843456
N,N,3,4-tetramethyl-5-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]amino]benzenesulfonamide
CID 43016017
2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41038476
2-(3-acetylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 108995450
2-anilino-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 119733412

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 51183128) is 2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is CC(=O)c1cccc(NCC(=O)N2CCC(C)Sc3ccccc32)c1.
What is the InChIKey of 2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is ZNMWWRUTSAWOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14-10-11-22(18-8-3-4-9-19(18)25-14)20(24)13-21-17-7-5-6-16(12-17)15(2)23/h3-9,12,14,21H,10-11,13H2,1-2H3.
What are the key properties of 2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 354.48 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 51183128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).