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

C13H16N2O2S2 — CID 80527810

IUPAC3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCC(C)(C)c2cccs2)c1C(=O)O
InChIInChI=1S/C13H16N2O2S2/c1-8-10(12(16)17)11(19-15-8)14-7-13(2,3)9-5-4-6-18-9/h4-6,14H,7H2,1-3H3,(H,16,17)
InChIKeyMKBAONOGPCRXTH-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.60
Rot. Bonds5

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

3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 80527810) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID80527810
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCC(C)(C)c2cccs2)c1C(=O)O
InChIInChI=1S/C13H16N2O2S2/c1-8-10(12(16)17)11(19-15-8)14-7-13(2,3)9-5-4-6-18-9/h4-6,14H,7H2,1-3H3,(H,16,17)
InChIKeyMKBAONOGPCRXTH-UHFFFAOYSA-N
XLogP3.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-dimethyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyridine-3-carboxylic acid
CID 80522433
4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
CID 80528287
3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid
CID 79402140
4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
CID 80524374
5-[(2-methyl-2-thiophen-2-ylpropyl)amino]furan-2-carboxylic acid
CID 80528245
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-4-carboxylic acid
CID 107554215
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402261
3-methyl-5-[2-(trifluoromethylsulfanyl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 106433137
5-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyridine-3-carboxylic acid
CID 80528307
3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115220479
5-[2-(dimethylamino)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402590

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid (CID 80527810) is 3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCC(C)(C)c2cccs2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is MKBAONOGPCRXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-8-10(12(16)17)11(19-15-8)14-7-13(2,3)9-5-4-6-18-9/h4-6,14H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 296.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 80527810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).