2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid

C12H17N3O4S — CID 116697408

IUPAC2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CNC(=O)C(C)NC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H17N3O4S/c1-6(2)4-13-9(16)7(3)14-10(17)11-15-8(5-20-11)12(18)19/h5-7H,4H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)
InChIKeyMQYYKTYXOKPYLT-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.73
Rot. Bonds6

About 2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid

2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116697408) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116697408
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CNC(=O)C(C)NC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H17N3O4S/c1-6(2)4-13-9(16)7(3)14-10(17)11-15-8(5-20-11)12(18)19/h5-7H,4H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)
InChIKeyMQYYKTYXOKPYLT-UHFFFAOYSA-N
XLogP0.73
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697328
4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103262575
2-[1-(4-methylphenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696883
2-(1-methoxybutan-2-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697189
2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 114114472
N-(2-methylpropyl)-2-(pyrrolidine-1-carbonyl)-1,3-thiazole-4-carboxamide
CID 53158373
2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697479
2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380850
2-(4-methoxyanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
CID 42813617
2-N-cyclopropyl-4-N-(2-methylpropyl)-1,3-thiazole-2,4-dicarboxamide
CID 53158467
2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696610
2-[2-methylpropyl(propan-2-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696928

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116697408) is 2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid is CC(C)CNC(=O)C(C)NC(=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MQYYKTYXOKPYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-6(2)4-13-9(16)7(3)14-10(17)11-15-8(5-20-11)12(18)19/h5-7H,4H2,1-3H3,(H,13,16)(H,14,17)(H,18,19).
What are the key properties of 2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).