(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C22H24N4O3S — CID 97425803

IUPAC(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc3ccccc3[nH]c2=O)S1
InChIInChI=1S/C22H24N4O3S/c1-12-23-19-17(21(28)25-26(19)14-8-9-29-22(2,3)11-14)18(30-12)15-10-13-6-4-5-7-16(13)24-20(15)27/h4-7,10,14,18H,8-9,11H2,1-3H3,(H,24,27)(H,25,28)/t14-,18-/m0/s1
InChIKeyAHURCWULXLONKY-KSSFIOAISA-N
MW424.53 g/mol
LogP4.03
Rot. Bonds2

About (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97425803) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97425803
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
SMILESCC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc3ccccc3[nH]c2=O)S1
InChIInChI=1S/C22H24N4O3S/c1-12-23-19-17(21(28)25-26(19)14-8-9-29-22(2,3)11-14)18(30-12)15-10-13-6-4-5-7-16(13)24-20(15)27/h4-7,10,14,18H,8-9,11H2,1-3H3,(H,24,27)(H,25,28)/t14-,18-/m0/s1
InChIKeyAHURCWULXLONKY-KSSFIOAISA-N
XLogP4.03
TPSA92.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one with MolForge

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Related Compounds

(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264338
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426734
7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 97425835
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-pyridin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426254
1-(2,2-dimethyloxan-4-yl)-6-methyl-4-(2-oxo-1H-pyridin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 71828738
(4R)-4-(2,4-dichlorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426438
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425918
(4S)-4-(4-bromo-2-fluorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426020
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(4-methoxynaphthalen-1-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425776
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-quinoxalin-5-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426120
4-(3,4-difluorophenyl)-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 75356647
(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)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 97425803) is (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.
What is the SMILES notation for (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc3ccccc3[nH]c2=O)S1.
What is the InChIKey of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is AHURCWULXLONKY-KSSFIOAISA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-12-23-19-17(21(28)25-26(19)14-8-9-29-22(2,3)11-14)18(30-12)15-10-13-6-4-5-7-16(13)24-20(15)27/h4-7,10,14,18H,8-9,11H2,1-3H3,(H,24,27)(H,25,28)/t14-,18-/m0/s1.
What are the key properties of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 424.53 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97425803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).