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

C13H16N2O2S2 — CID 62765983

IUPAC4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N(Cc2cccs2)C(C)C)sc1C(=O)O
InChIInChI=1S/C13H16N2O2S2/c1-8(2)15(7-10-5-4-6-18-10)13-14-9(3)11(19-13)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyPWISPVOTVHMQCG-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.63
Rot. Bonds5

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

4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 62765983) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID62765983
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N(Cc2cccs2)C(C)C)sc1C(=O)O
InChIInChI=1S/C13H16N2O2S2/c1-8(2)15(7-10-5-4-6-18-10)13-14-9(3)11(19-13)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyPWISPVOTVHMQCG-UHFFFAOYSA-N
XLogP3.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-propan-2-yl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 79396811
4-methyl-2-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 62502517
5-(aminomethyl)-N,4-di(propan-2-yl)-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
CID 79393291
4-tert-butyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 63512891
methyl 3-[2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040201
5-(methylaminomethyl)-N,4-di(propan-2-yl)-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
CID 79380668
methyl 4-methyl-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 80570582
2-fluoro-6-[propan-2-yl(thiophen-2-ylmethyl)amino]benzoic acid
CID 79511320
6-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 61455935
4-methyl-2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80569880
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62766334
2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62764764

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid (CID 62765983) is 4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid is Cc1nc(N(Cc2cccs2)C(C)C)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PWISPVOTVHMQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-8(2)15(7-10-5-4-6-18-10)13-14-9(3)11(19-13)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62765983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).