2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C17H18N2O3S — CID 171713637

IUPAC2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)C(c1ccccc1)C1CC1)c1nc(C(=O)O)cs1
InChIInChI=1S/C17H18N2O3S/c1-10(16-19-13(9-23-16)17(21)22)18-15(20)14(12-7-8-12)11-5-3-2-4-6-11/h2-6,9-10,12,14H,7-8H2,1H3,(H,18,20)(H,21,22)
InChIKeyPUOYITKEHWCPIZ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.21
Rot. Bonds6

About 2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 171713637) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID171713637
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)C(c1ccccc1)C1CC1)c1nc(C(=O)O)cs1
InChIInChI=1S/C17H18N2O3S/c1-10(16-19-13(9-23-16)17(21)22)18-15(20)14(12-7-8-12)11-5-3-2-4-6-11/h2-6,9-10,12,14H,7-8H2,1H3,(H,18,20)(H,21,22)
InChIKeyPUOYITKEHWCPIZ-UHFFFAOYSA-N
XLogP3.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[2-(2-chlorophenyl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380785
2-[1-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 165471279
2-[1-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 77135788
2-[1-[(2-amino-2-cyclopropylpropanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379039
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-[3-(cyclopropylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379233
2-[1-[(4-methylcyclohexyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375442
2-[1-[(3-methylpiperidine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374459
2-[1-[[(2R)-oxolane-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 104855810
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 171713637) is 2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)C(c1ccccc1)C1CC1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PUOYITKEHWCPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10(16-19-13(9-23-16)17(21)22)18-15(20)14(12-7-8-12)11-5-3-2-4-6-11/h2-6,9-10,12,14H,7-8H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyclopropyl-2-phenylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171713637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).