(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C22H22FN3O2S — CID 97037628

IUPAC(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C(C)C)[C@H](c2ccccc2OCc2ccccc2F)S1
InChIInChI=1S/C22H22FN3O2S/c1-13(2)26-21-19(22(27)25-26)20(29-14(3)24-21)16-9-5-7-11-18(16)28-12-15-8-4-6-10-17(15)23/h4-11,13,20H,12H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyXIEAMKGPTGTQND-FQEVSTJZSA-N
MW411.50 g/mol
LogP5.36
Rot. Bonds5

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

(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97037628) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is (4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97037628
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2C(C)C)[C@H](c2ccccc2OCc2ccccc2F)S1
InChIInChI=1S/C22H22FN3O2S/c1-13(2)26-21-19(22(27)25-26)20(29-14(3)24-21)16-9-5-7-11-18(16)28-12-15-8-4-6-10-17(15)23/h4-11,13,20H,12H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyXIEAMKGPTGTQND-FQEVSTJZSA-N
XLogP5.36
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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)-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
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-[2-(pyridin-2-ylmethoxy)phenyl]-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425702
(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
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871615
(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
3-[(2-fluorophenyl)methoxy]-1H-pyridin-2-one
CID 82056014
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135930793
1-(2-aminobutyl)-3-[(2-fluorophenyl)methoxy]pyridin-2-one
CID 82144038
(4R)-4-(2,3-dimethoxyphenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267010

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (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) is (4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2C(C)C)[C@H](c2ccccc2OCc2ccccc2F)S1.
What is the InChIKey of (4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is XIEAMKGPTGTQND-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13(2)26-21-19(22(27)25-26)20(29-14(3)24-21)16-9-5-7-11-18(16)28-12-15-8-4-6-10-17(15)23/h4-11,13,20H,12H2,1-3H3,(H,25,27)/t20-/m0/s1.
What are the key properties of (4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 411.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97037628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).