N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide

C19H22N4O3S — CID 95098165

About N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide

N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide (PubChem CID 95098165) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide
• PubChem CID: 95098165
• Molecular Formula: C19H22N4O3S
• Molecular Weight: 386.48 g/mol
• Exact Mass: 386.14
• IUPAC Name: N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide
• SMILES: CC[C@@H](C)NC(=O)Cn1c(=O)n(Cc2cccc(C)c2)c(=O)c2nscc21
• InChI: InChI=1S/C19H22N4O3S/c1-4-13(3)20-16(24)10-22-15-11-27-21-17(15)18(25)23(19(22)26)9-14-7-5-6-12(2)8-14/h5-8,11,13H,4,9-10H2,1-3H3,(H,20,24)/t13-/m1/s1
• InChIKey: HFPGJCJSGVBBSZ-CYBMUJFWSA-N
• XLogP: 1.89
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.48
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide (CID 95098165) is N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide is CC[C@@H](C)NC(=O)Cn1c(=O)n(Cc2cccc(C)c2)c(=O)c2nscc21.

What is the InChIKey of N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide?

The InChIKey is HFPGJCJSGVBBSZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-4-13(3)20-16(24)10-22-15-11-27-21-17(15)18(25)23(19(22)26)9-14-7-5-6-12(2)8-14/h5-8,11,13H,4,9-10H2,1-3H3,(H,20,24)/t13-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide?

N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 386.48 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 95098165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).