2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C13H21N3O3S — CID 66372431

IUPAC2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC(C)NC(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H21N3O3S/c1-4-5-6-8(2)14-13(19)15-9(3)11-16-10(7-20-11)12(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyRBRQRNYCNYQSIH-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.78
Rot. Bonds7

About 2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372431) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372431
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC(C)NC(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H21N3O3S/c1-4-5-6-8(2)14-13(19)15-9(3)11-16-10(7-20-11)12(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeyRBRQRNYCNYQSIH-UHFFFAOYSA-N
XLogP2.78
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 107886517
2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106283231
2-[1-(3-ethoxypropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372944
2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373884
2-[1-[(2-propoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114018222
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-[1-[1-(furan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374675
2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114264989
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
CID 123957885
2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375119

Frequently Asked Questions

What is the IUPAC name of 2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372431) is 2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CCCCC(C)NC(=O)NC(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RBRQRNYCNYQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-5-6-8(2)14-13(19)15-9(3)11-16-10(7-20-11)12(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 299.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).