(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

C22H31N5O4S2 — CID 97426195

About (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

(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 (PubChem CID 97426195) has the molecular formula C22H31N5O4S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 97426195
• Molecular Formula: C22H31N5O4S2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.18
• IUPAC Name: (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
• SMILES: CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)S1
• InChI: InChI=1S/C22H31N5O4S2/c1-12-17(13(2)26(24-12)16-7-9-33(29,30)11-16)19-18-20(23-14(3)32-19)27(25-21(18)28)15-6-8-31-22(4,5)10-15/h15-16,19H,6-11H2,1-5H3,(H,25,28)/t15-,16+,19+/m1/s1
• InChIKey: YSJBRVPFIZGJLO-GJYPPUQNSA-N
• XLogP: 3.37
• TPSA: 111.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)S1.

What is the InChIKey of (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?

The InChIKey is YSJBRVPFIZGJLO-GJYPPUQNSA-N. The full InChI is InChI=1S/C22H31N5O4S2/c1-12-17(13(2)26(24-12)16-7-9-33(29,30)11-16)19-18-20(23-14(3)32-19)27(25-21(18)28)15-6-8-31-22(4,5)10-15/h15-16,19H,6-11H2,1-5H3,(H,25,28)/t15-,16+,19+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 493.66 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 97426195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).