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

C12H20N2O2S — CID 62764437

IUPAC2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N(C)C(C)C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C12H20N2O2S/c1-7-9(10(15)16)17-11(13-7)14(6)8(2)12(3,4)5/h8H,1-6H3,(H,15,16)
InChIKeyZVACLSSLTINZDV-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.02
Rot. Bonds3

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

2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 62764437) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID62764437
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N(C)C(C)C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C12H20N2O2S/c1-7-9(10(15)16)17-11(13-7)14(6)8(2)12(3,4)5/h8H,1-6H3,(H,15,16)
InChIKeyZVACLSSLTINZDV-UHFFFAOYSA-N
XLogP3.02
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570281
2-[2,2-dimethylpropyl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765133
4-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765287
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
4-methyl-2-[methyl(oxan-4-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764084
2-[2-(dimethylamino)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569882
2-[(4-ethylcyclohexyl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765134
2-(1,1-difluoroethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 146589738
5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697062
2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570410
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
4-methyl-2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 62766134

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 62764437) is 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(N(C)C(C)C(C)(C)C)sc1C(=O)O.
What is the InChIKey of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZVACLSSLTINZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-7-9(10(15)16)17-11(13-7)14(6)8(2)12(3,4)5/h8H,1-6H3,(H,15,16).
What are the key properties of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62764437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).