4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C18H18N4O2S — CID 135658174

IUPAC4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1noc(C)c1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-10-16-17(15-11(2)21-24-12(15)3)25-9-14(23)19-18(16)22(20-10)13-7-5-4-6-8-13/h4-8,17H,9H2,1-3H3,(H,19,23)
InChIKeyAFQVZUIZWFDSID-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.56
Rot. Bonds2

About 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135658174) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135658174
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1noc(C)c1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-10-16-17(15-11(2)21-24-12(15)3)25-9-14(23)19-18(16)22(20-10)13-7-5-4-6-8-13/h4-8,17H,9H2,1-3H3,(H,19,23)
InChIKeyAFQVZUIZWFDSID-UHFFFAOYSA-N
XLogP3.56
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564
3-methyl-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135889033
4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823676
4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823580
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
1-(4-methoxyphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823494
(4S)-1-(4-ethylphenyl)-3-methyl-4-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136882987
3-methyl-4-(3-nitrophenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941506
(4R)-3-methyl-1-phenyl-4-(4-phenylmethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1314984
4-(4-butoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941709
3,4-dimethyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 155424536
(4R)-4-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807351

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135658174) is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1noc(C)c1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is AFQVZUIZWFDSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-10-16-17(15-11(2)21-24-12(15)3)25-9-14(23)19-18(16)22(20-10)13-7-5-4-6-8-13/h4-8,17H,9H2,1-3H3,(H,19,23).
What are the key properties of 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 354.44 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135658174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).