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

C12H15N5O3S — CID 66380375

IUPAC2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1nccn1C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H15N5O3S/c1-16-4-3-13-9(16)6-17(2)12(20)14-5-10-15-8(7-21-10)11(18)19/h3-4,7H,5-6H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyRINYJZBMYVRDTR-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.92
Rot. Bonds5

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

2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380375) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380375
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1nccn1C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H15N5O3S/c1-16-4-3-13-9(16)6-17(2)12(20)14-5-10-15-8(7-21-10)11(18)19/h3-4,7H,5-6H2,1-2H3,(H,14,20)(H,18,19)
InChIKeyRINYJZBMYVRDTR-UHFFFAOYSA-N
XLogP0.92
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
2-[[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381125
3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 136558257
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381341
2-(2-aminoethyl)-N-[(1-methylimidazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 66390133
2-[1-[(1-methylimidazol-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373388
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379968
5-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]thiophene-2-carboxylic acid
CID 60721954
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
3-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 60778085
2-[[bis(2-methoxyethyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380743
1-methyl-3-[(1-methylimidazol-2-yl)methyl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 119067480

Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380375) is 2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CN(Cc1nccn1C)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RINYJZBMYVRDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-16-4-3-13-9(16)6-17(2)12(20)14-5-10-15-8(7-21-10)11(18)19/h3-4,7H,5-6H2,1-2H3,(H,14,20)(H,18,19).
What are the key properties of 2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).