[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C18H20N2O4S — CID 42892374

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)N1CCC(C)Sc2ccccc21
InChIInChI=1S/C18H20N2O4S/c1-11-8-9-20(14-6-4-5-7-15(14)25-11)16(21)10-23-18(22)17-12(2)19-24-13(17)3/h4-7,11H,8-10H2,1-3H3
InChIKeyOEGHNFUDCCXTBR-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.37
Rot. Bonds3

About [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 42892374) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID42892374
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)N1CCC(C)Sc2ccccc21
InChIInChI=1S/C18H20N2O4S/c1-11-8-9-20(14-6-4-5-7-15(14)25-11)16(21)10-23-18(22)17-12(2)19-24-13(17)3/h4-7,11H,8-10H2,1-3H3
InChIKeyOEGHNFUDCCXTBR-UHFFFAOYSA-N
XLogP3.37
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 43035214
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 55450007
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873397
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724499
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 46627584
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483415
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7483416
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449762
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012141

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 42892374) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)N1CCC(C)Sc2ccccc21.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is OEGHNFUDCCXTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11-8-9-20(14-6-4-5-7-15(14)25-11)16(21)10-23-18(22)17-12(2)19-24-13(17)3/h4-7,11H,8-10H2,1-3H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 42892374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).