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

C11H16N2O3S — CID 116696720

IUPAC2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)N(C)C(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H16N2O3S/c1-4-7(5-2)13(3)10(14)9-12-8(6-17-9)11(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyLINMVFYQTIMOTN-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.10
Rot. Bonds5

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

2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116696720) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116696720
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)N(C)C(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H16N2O3S/c1-4-7(5-2)13(3)10(14)9-12-8(6-17-9)11(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyLINMVFYQTIMOTN-UHFFFAOYSA-N
XLogP2.10
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide
CID 62789071
2-[2-methylpropyl(propan-2-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696928
2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696567
2-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696918
2-[bis(2-methoxyethyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696799
2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569415
2-[ethyl(piperidin-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696780
2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696904
2-[bis(cyclopropylmethyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697177
2-[(2-hydroxycyclohexyl)-methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 102634005
4-[2,2-difluoroethyl(methyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
CID 104893092
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116696720) is 2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid is CCC(CC)N(C)C(=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LINMVFYQTIMOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-4-7(5-2)13(3)10(14)9-12-8(6-17-9)11(15)16/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116696720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).