2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

C12H19N3O3S — CID 66378622

IUPAC2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCNC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-2-3-4-5-6-13-12(18)14-7-10-15-9(8-19-10)11(16)17/h8H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyDJPZKHOPLQGJTN-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.22
Rot. Bonds8

About 2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66378622) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66378622
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCNC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H19N3O3S/c1-2-3-4-5-6-13-12(18)14-7-10-15-9(8-19-10)11(16)17/h8H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyDJPZKHOPLQGJTN-UHFFFAOYSA-N
XLogP2.22
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 106330610
2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381427
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106420280
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989
2-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378761
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[(2-methoxypropylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 102699579

Frequently Asked Questions

What is the IUPAC name of 2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66378622) is 2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is CCCCCCNC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DJPZKHOPLQGJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-3-4-5-6-13-12(18)14-7-10-15-9(8-19-10)11(16)17/h8H,2-7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66378622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).