4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

C19H19F3N4O2S — CID 97237958

IUPAC4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCc1cc2n(n1)[C@H](C)C[C@H](C(F)(F)F)N2C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C19H19F3N4O2S/c1-11-7-16-25(15(19(20,21)22)8-12(2)26(16)23-11)17(27)9-24-13-5-3-4-6-14(13)29-10-18(24)28/h3-7,12,15H,8-10H2,1-2H3/t12-,15-/m1/s1
InChIKeyIIKBXSKWCHRPPW-IUODEOHRSA-N
MW424.45 g/mol
LogP3.56
Rot. Bonds2

About 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 97237958) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID97237958
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESCc1cc2n(n1)[C@H](C)C[C@H](C(F)(F)F)N2C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C19H19F3N4O2S/c1-11-7-16-25(15(19(20,21)22)8-12(2)26(16)23-11)17(27)9-24-13-5-3-4-6-14(13)29-10-18(24)28/h3-7,12,15H,8-10H2,1-2H3/t12-,15-/m1/s1
InChIKeyIIKBXSKWCHRPPW-IUODEOHRSA-N
XLogP3.56
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 97005046
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 55480535
N-(2,6-dimethylphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18195903
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18196008
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
CID 18110081
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
N-(5-methyl-2-pyridinyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 18106820
N-(5-fluoro-2-methylphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 30688297
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461
4-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 3782827
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95334203

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (CID 97237958) is 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is Cc1cc2n(n1)[C@H](C)C[C@H](C(F)(F)F)N2C(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is IIKBXSKWCHRPPW-IUODEOHRSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-11-7-16-25(15(19(20,21)22)8-12(2)26(16)23-11)17(27)9-24-13-5-3-4-6-14(13)29-10-18(24)28/h3-7,12,15H,8-10H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 424.45 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 97237958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).