1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone

C17H24N2O3S2 — CID 18124434

IUPAC1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone
SMILESCC1CCN(C(=O)CNC2(C)CCS(=O)(=O)C2)c2ccccc2S1
InChIInChI=1S/C17H24N2O3S2/c1-13-7-9-19(14-5-3-4-6-15(14)23-13)16(20)11-18-17(2)8-10-24(21,22)12-17/h3-6,13,18H,7-12H2,1-2H3
InChIKeyPETIAIOWIJZMSO-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.07
Rot. Bonds3

About 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone (PubChem CID 18124434) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone
PubChem CID18124434
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone
SMILESCC1CCN(C(=O)CNC2(C)CCS(=O)(=O)C2)c2ccccc2S1
InChIInChI=1S/C17H24N2O3S2/c1-13-7-9-19(14-5-3-4-6-15(14)23-13)16(20)11-18-17(2)8-10-24(21,22)12-17/h3-6,13,18H,7-12H2,1-2H3
InChIKeyPETIAIOWIJZMSO-UHFFFAOYSA-N
XLogP2.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
CID 55425956
[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 30094685
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 51968073
2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51183128
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170007
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 9051465
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474265
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone?
The IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone (CID 18124434) is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone is CC1CCN(C(=O)CNC2(C)CCS(=O)(=O)C2)c2ccccc2S1.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone?
The InChIKey is PETIAIOWIJZMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-13-7-9-19(14-5-3-4-6-15(14)23-13)16(20)11-18-17(2)8-10-24(21,22)12-17/h3-6,13,18H,7-12H2,1-2H3.
What are the key properties of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone?
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone has a molecular weight of 368.52 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone is sourced from PubChem (CID 18124434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).