N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C12H14N4O3S2 — CID 166246851

About N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 166246851) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 166246851
• Molecular Formula: C12H14N4O3S2
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.05
• IUPAC Name: N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CSCC[C@H](NC(=O)c1cnc2sccn2c1=O)C(N)=O
• InChI: InChI=1S/C12H14N4O3S2/c1-20-4-2-8(9(13)17)15-10(18)7-6-14-12-16(11(7)19)3-5-21-12/h3,5-6,8H,2,4H2,1H3,(H2,13,17)(H,15,18)/t8-/m0/s1
• InChIKey: ZIIKTSMBBIUYNT-QMMMGPOBSA-N
• XLogP: 0.09
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.40
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 166246851) is N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CSCC[C@H](NC(=O)c1cnc2sccn2c1=O)C(N)=O.

What is the InChIKey of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is ZIIKTSMBBIUYNT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-20-4-2-8(9(13)17)15-10(18)7-6-14-12-16(11(7)19)3-5-21-12/h3,5-6,8H,2,4H2,1H3,(H2,13,17)(H,15,18)/t8-/m0/s1.

What are the key properties of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 166246851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).