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

C18H21N5O2S — CID 95391547

IUPAC(4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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](c2ccc3c(c2)n(C)c(=O)n3C)S1
InChIInChI=1S/C18H21N5O2S/c1-9(2)23-16-14(17(24)20-23)15(26-10(3)19-16)11-6-7-12-13(8-11)22(5)18(25)21(12)4/h6-9,15H,1-5H3,(H,20,24)/t15-/m0/s1
InChIKeyCNKCMIIUODKIDQ-HNNXBMFYSA-N
MW371.47 g/mol
LogP2.83
Rot. Bonds2

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

(4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (PubChem CID 95391547) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is (4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one.

Molecular Properties

Compound Name(4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
PubChem CID95391547
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name(4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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](c2ccc3c(c2)n(C)c(=O)n3C)S1
InChIInChI=1S/C18H21N5O2S/c1-9(2)23-16-14(17(24)20-23)15(26-10(3)19-16)11-6-7-12-13(8-11)22(5)18(25)21(12)4/h6-9,15H,1-5H3,(H,20,24)/t15-/m0/s1
InChIKeyCNKCMIIUODKIDQ-HNNXBMFYSA-N
XLogP2.83
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The IUPAC name of (4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one (CID 95391547) is (4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The canonical SMILES for (4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-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](c2ccc3c(c2)n(C)c(=O)n3C)S1.
What is the InChIKey of (4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
The InChIKey is CNKCMIIUODKIDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-9(2)23-16-14(17(24)20-23)15(26-10(3)19-16)11-6-7-12-13(8-11)22(5)18(25)21(12)4/h6-9,15H,1-5H3,(H,20,24)/t15-/m0/s1.
What are the key properties of (4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one?
(4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one has a molecular weight of 371.47 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-methyl-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one is sourced from PubChem (CID 95391547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).