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

C12H16N4O2S — CID 63026381

IUPAC4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N(C)Cc2nccn2C)sc1C(=O)O
InChIInChI=1S/C12H16N4O2S/c1-4-8-10(11(17)18)19-12(14-8)16(3)7-9-13-5-6-15(9)2/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyMTHYMPNALLELEK-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.77
Rot. Bonds5

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

4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 63026381) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID63026381
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N(C)Cc2nccn2C)sc1C(=O)O
InChIInChI=1S/C12H16N4O2S/c1-4-8-10(11(17)18)19-12(14-8)16(3)7-9-13-5-6-15(9)2/h5-6H,4,7H2,1-3H3,(H,17,18)
InChIKeyMTHYMPNALLELEK-UHFFFAOYSA-N
XLogP1.77
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 63026382
2-[butyl(methyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62765441
5-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]thiophene-2-carboxylic acid
CID 60721954
N,4-dimethyl-5-(methylaminomethyl)-N-[(1-methylimidazol-2-yl)methyl]-1,3-thiazol-2-amine
CID 63026391
methyl 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazol-4-yl]acetate
CID 80576669
6-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carboxylic acid
CID 55183263
5-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine
CID 79393591
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-phenyl-1,3-thiazol-2-amine
CID 133431912
(Z)-2,3-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 63270410
5-[(tert-butylamino)methyl]-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-thiazol-2-amine
CID 63026393
N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-[1-(propylamino)ethyl]-1,3-thiazol-2-amine
CID 63025897
2-[ethyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]thieno[2,3-b]thiophene-5-carboxylic acid
CID 146145510

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid (CID 63026381) is 4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid is CCc1nc(N(C)Cc2nccn2C)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MTHYMPNALLELEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-4-8-10(11(17)18)19-12(14-8)16(3)7-9-13-5-6-15(9)2/h5-6H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63026381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).