5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C12H15N5O3S — CID 115290935

IUPAC5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(N)c2cnn(C)c2)c1C(=O)O
InChIInChI=1S/C12H15N5O3S/c1-6-8(12(19)20)11(21-15-6)17(3)10(18)9(13)7-4-14-16(2)5-7/h4-5,9H,13H2,1-3H3,(H,19,20)
InChIKeyFULVRBDUNVCMFL-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.55
Rot. Bonds4

About 5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 115290935) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID115290935
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)C(N)c2cnn(C)c2)c1C(=O)O
InChIInChI=1S/C12H15N5O3S/c1-6-8(12(19)20)11(21-15-6)17(3)10(18)9(13)7-4-14-16(2)5-7/h4-5,9H,13H2,1-3H3,(H,19,20)
InChIKeyFULVRBDUNVCMFL-UHFFFAOYSA-N
XLogP0.55
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 115290935) is 5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)C(N)c2cnn(C)c2)c1C(=O)O.
What is the InChIKey of 5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is FULVRBDUNVCMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-6-8(12(19)20)11(21-15-6)17(3)10(18)9(13)7-4-14-16(2)5-7/h4-5,9H,13H2,1-3H3,(H,19,20).
What are the key properties of 5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 115290935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).