(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one

C22H27N5O3S — CID 97426449

IUPAC(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-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](c2ccc3c(c2)n(C)c(=O)n3C)S1
InChIInChI=1S/C22H27N5O3S/c1-12-23-19-17(20(28)24-27(19)14-8-9-30-22(2,3)11-14)18(31-12)13-6-7-15-16(10-13)26(5)21(29)25(15)4/h6-7,10,14,18H,8-9,11H2,1-5H3,(H,24,28)/t14-,18-/m0/s1
InChIKeyKTYLDDLERDCMNP-KSSFIOAISA-N
MW441.56 g/mol
LogP3.38
Rot. Bonds2

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

(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 97426449) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID97426449
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-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](c2ccc3c(c2)n(C)c(=O)n3C)S1
InChIInChI=1S/C22H27N5O3S/c1-12-23-19-17(20(28)24-27(19)14-8-9-30-22(2,3)11-14)18(31-12)13-6-7-15-16(10-13)26(5)21(29)25(15)4/h6-7,10,14,18H,8-9,11H2,1-5H3,(H,24,28)/t14-,18-/m0/s1
InChIKeyKTYLDDLERDCMNP-KSSFIOAISA-N
XLogP3.38
TPSA86.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 97426449) is (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-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]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-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](c2ccc3c(c2)n(C)c(=O)n3C)S1.
What is the InChIKey of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is KTYLDDLERDCMNP-KSSFIOAISA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-12-23-19-17(20(28)24-27(19)14-8-9-30-22(2,3)11-14)18(31-12)13-6-7-15-16(10-13)26(5)21(29)25(15)4/h6-7,10,14,18H,8-9,11H2,1-5H3,(H,24,28)/t14-,18-/m0/s1.
What are the key properties of (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 441.56 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 97426449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).