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

C14H15N3O3S — CID 66379173

IUPAC2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCc1nc(C(=O)O)cs1)c1ccccc1
InChIInChI=1S/C14H15N3O3S/c1-9(10-5-3-2-4-6-10)16-14(20)15-7-12-17-11(8-21-12)13(18)19/h2-6,8-9H,7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyWRRRWKCGODDUJC-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.40
Rot. Bonds5

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

2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379173) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379173
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NCc1nc(C(=O)O)cs1)c1ccccc1
InChIInChI=1S/C14H15N3O3S/c1-9(10-5-3-2-4-6-10)16-14(20)15-7-12-17-11(8-21-12)13(18)19/h2-6,8-9H,7H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyWRRRWKCGODDUJC-UHFFFAOYSA-N
XLogP2.40
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381318
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106346510
2-[[[2-(3-methylbutanoylamino)-2-phenylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244768
2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381121
2-[(2-methoxypropylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 102699579
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94172136
2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99605644
2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373012

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66379173) is 2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NCc1nc(C(=O)O)cs1)c1ccccc1.
What is the InChIKey of 2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WRRRWKCGODDUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9(10-5-3-2-4-6-10)16-14(20)15-7-12-17-11(8-21-12)13(18)19/h2-6,8-9H,7H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).