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

C12H17N3O3S — CID 63629705

IUPAC4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N2CCC(C)C2)sc1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-7-3-4-15(6-7)12(18)13-5-9-14-8(2)10(19-9)11(16)17/h7H,3-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyLTFHZLBNDOMDSB-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.70
Rot. Bonds3

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

4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63629705) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63629705
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N2CCC(C)C2)sc1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-7-3-4-15(6-7)12(18)13-5-9-14-8(2)10(19-9)11(16)17/h7H,3-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyLTFHZLBNDOMDSB-UHFFFAOYSA-N
XLogP1.70
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630024
2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114411740
2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629859
2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65019067
1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122016032
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
4-methyl-2-[[(2-methylcyclohexyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629357
2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63630008
2-[[[2-(cyclopentylamino)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629010
2-[[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628337
4-methyl-2-[[(2-methylpiperidine-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 106740056
4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 104901151

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid (CID 63629705) is 4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)N2CCC(C)C2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LTFHZLBNDOMDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7-3-4-15(6-7)12(18)13-5-9-14-8(2)10(19-9)11(16)17/h7H,3-6H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).