(4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C15H21N5OS — CID 95391053

IUPAC(4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C(C)C)[C@H](c2c(C)nn(C)c2C)S1
InChIInChI=1S/C15H21N5OS/c1-7(2)20-14-12(15(21)18-20)13(22-10(5)16-14)11-8(3)17-19(6)9(11)4/h7,13H,1-6H3,(H,18,21)/t13-/m0/s1
InChIKeyXRQDXPASUVGCJW-ZDUSSCGKSA-N
MW319.43 g/mol
LogP2.99
Rot. Bonds2

About (4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 95391053) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is (4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID95391053
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name(4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C(C)C)[C@H](c2c(C)nn(C)c2C)S1
InChIInChI=1S/C15H21N5OS/c1-7(2)20-14-12(15(21)18-20)13(22-10(5)16-14)11-8(3)17-19(6)9(11)4/h7,13H,1-6H3,(H,18,21)/t13-/m0/s1
InChIKeyXRQDXPASUVGCJW-ZDUSSCGKSA-N
XLogP2.99
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-6-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 56761003
(4S)-6-methyl-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95392263
(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 95391880
methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate
CID 56761570
4-[2-[(4-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 91972866
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037628
(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037620
(4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037625
(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669934
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426195
(4S)-6-methyl-1-(oxan-4-yl)-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267011
(4R)-1-cycloheptyl-6-methyl-4-(4-propan-2-yloxyphenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97037646

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 95391053) is (4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C(C)C)[C@H](c2c(C)nn(C)c2C)S1.
What is the InChIKey of (4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is XRQDXPASUVGCJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-7(2)20-14-12(15(21)18-20)13(22-10(5)16-14)11-8(3)17-19(6)9(11)4/h7,13H,1-6H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 319.43 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-1-propan-2-yl-4-(1,3,5-trimethylpyrazol-4-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 95391053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).