4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C18H20N4O3S — CID 126780317

IUPAC4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCc1c(-c2cc(CN3CCS(=O)(=O)c4ccccc4C3)on2)cnn1C
InChIInChI=1S/C18H20N4O3S/c1-13-16(10-19-21(13)2)17-9-15(25-20-17)12-22-7-8-26(23,24)18-6-4-3-5-14(18)11-22/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyWKEYVGRJXKYPFP-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.17
Rot. Bonds3

About 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 126780317) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID126780317
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCc1c(-c2cc(CN3CCS(=O)(=O)c4ccccc4C3)on2)cnn1C
InChIInChI=1S/C18H20N4O3S/c1-13-16(10-19-21(13)2)17-9-15(25-20-17)12-22-7-8-26(23,24)18-6-4-3-5-14(18)11-22/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyWKEYVGRJXKYPFP-UHFFFAOYSA-N
XLogP2.17
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide with MolForge

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Related Compounds

5-[1-(1-Ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
CID 46955575
1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-[3-(4-fluorophenyl)-5-isoxazolyl]azepane
CID 56923316
5-[(2R)-1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
CID 92418391
5-[(2S)-1-(1-ethylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
CID 92418393
5-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
CID 92589682
5-[(2S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
CID 92589683
N-(2-fluorophenyl)-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide
CID 126791423
5-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methylamino]-2-fluoro-N,N-dimethylbenzenesulfonamide
CID 126804001
N-ethyl-N,3,5-trimethyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrazole-4-sulfonamide
CID 47066539
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 51336509
N-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 51336580
N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-ethylbutan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 126780317) is 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is Cc1c(-c2cc(CN3CCS(=O)(=O)c4ccccc4C3)on2)cnn1C.
What is the InChIKey of 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is WKEYVGRJXKYPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-13-16(10-19-21(13)2)17-9-15(25-20-17)12-22-7-8-26(23,24)18-6-4-3-5-14(18)11-22/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 372.45 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 126780317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).