2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid

C16H21N3O4S — CID 120528443

IUPAC2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid
SMILESCc1sc2ncc(C(=O)NCC(CC(C)C)C(=O)O)c(=O)n2c1C
InChIInChI=1S/C16H21N3O4S/c1-8(2)5-11(15(22)23)6-17-13(20)12-7-18-16-19(14(12)21)9(3)10(4)24-16/h7-8,11H,5-6H2,1-4H3,(H,17,20)(H,22,23)
InChIKeyCXGSSCWRSDTLIK-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.85
Rot. Bonds6

About 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid

2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 120528443) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid
PubChem CID120528443
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid
SMILESCc1sc2ncc(C(=O)NCC(CC(C)C)C(=O)O)c(=O)n2c1C
InChIInChI=1S/C16H21N3O4S/c1-8(2)5-11(15(22)23)6-17-13(20)12-7-18-16-19(14(12)21)9(3)10(4)24-16/h7-8,11H,5-6H2,1-4H3,(H,17,20)(H,22,23)
InChIKeyCXGSSCWRSDTLIK-UHFFFAOYSA-N
XLogP1.85
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid with MolForge

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Related Compounds

2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid
CID 120525091
2,3-dimethyl-5-oxo-N-propan-2-yloxy-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126470183
2,3-dimethyl-5-oxo-N-(4-phenylbutan-2-yl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248437
2,3-dimethyl-N-[(3-methylphenyl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 99819584
2,3-dimethyl-N-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 99819587
methyl 2-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]-3-phenylpropanoate
CID 53370574
N-(4-chlorophenyl)-2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 99821357
2,3-dimethyl-5-oxo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 84598731
N,2,3-trimethyl-5-oxo-N-propyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126469973
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 127951490
N-(4-hydroxycyclohexyl)-2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126470484
N-(4-tert-butyl-1,3-thiazol-2-yl)-2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 52898778

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid (CID 120528443) is 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid is Cc1sc2ncc(C(=O)NCC(CC(C)C)C(=O)O)c(=O)n2c1C.
What is the InChIKey of 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is CXGSSCWRSDTLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-8(2)5-11(15(22)23)6-17-13(20)12-7-18-16-19(14(12)21)9(3)10(4)24-16/h7-8,11H,5-6H2,1-4H3,(H,17,20)(H,22,23).
What are the key properties of 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid?
2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 351.43 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120528443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).