5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid

C13H22N2O2S — CID 115424136

IUPAC5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NC(C)CCCC(C)C)nc1C(=O)O
InChIInChI=1S/C13H22N2O2S/c1-8(2)6-5-7-9(3)14-13-15-11(12(16)17)10(4)18-13/h8-9H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyIIIRLIOTPYLJJJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.78
Rot. Bonds7

About 5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid

5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 115424136) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID115424136
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NC(C)CCCC(C)C)nc1C(=O)O
InChIInChI=1S/C13H22N2O2S/c1-8(2)6-5-7-9(3)14-13-15-11(12(16)17)10(4)18-13/h8-9H,5-7H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyIIIRLIOTPYLJJJ-UHFFFAOYSA-N
XLogP3.78
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526761
2-[1-(4-fluorophenyl)propan-2-ylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424374
2-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424684
5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 64631302
5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid
CID 115422774
2-(hexan-2-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570104
methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate
CID 113307344
2-(1-methoxybutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424657
5-methyl-2-[[1-(2-methylpropyl)cyclopentyl]methylamino]-1,3-thiazole-4-carboxylic acid
CID 115424911
5-methyl-2-(1-phenylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 113307049
5-methyl-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid
CID 117097221
ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527146

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid (CID 115424136) is 5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid is Cc1sc(NC(C)CCCC(C)C)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is IIIRLIOTPYLJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-8(2)6-5-7-9(3)14-13-15-11(12(16)17)10(4)18-13/h8-9H,5-7H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 270.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115424136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).