(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

C20H18N2O4S — CID 126788714

IUPAC(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C20H18N2O4S/c1-14-18(19(21-26-14)15-7-3-2-4-8-15)20(23)22-11-12-27(24,25)17-10-6-5-9-16(17)13-22/h2-10H,11-13H2,1H3
InChIKeyMFMDWWUHCAYFBG-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.08
Rot. Bonds2

About (1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 126788714) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is (1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID126788714
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C20H18N2O4S/c1-14-18(19(21-26-14)15-7-3-2-4-8-15)20(23)22-11-12-27(24,25)17-10-6-5-9-16(17)13-22/h2-10H,11-13H2,1H3
InChIKeyMFMDWWUHCAYFBG-UHFFFAOYSA-N
XLogP3.08
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(5-methyl-3-phenyl-1,2-oxazol-4-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 5129232
1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone
CID 71255143
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 700898
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-pyrrol-1-ylmethanone
CID 2803917
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-(2-phenylmorpholin-4-yl)methanone
CID 47021336
(3-hydroxypiperidin-1-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 110878380
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 59170027
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1118272
(3,4-difluorophenyl)-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 46413276
N,N-dimethyl-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide
CID 78779333
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 138806639
[4-(2-chloropent-2-en-3-yl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 123942649

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 126788714) is (1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is Cc1onc(-c2ccccc2)c1C(=O)N1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of (1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is MFMDWWUHCAYFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-14-18(19(21-26-14)15-7-3-2-4-8-15)20(23)22-11-12-27(24,25)17-10-6-5-9-16(17)13-22/h2-10H,11-13H2,1H3.
What are the key properties of (1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 382.44 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 126788714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).