2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

C16H18N2O4S — CID 70349303

IUPAC2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(CN(CCCc2ccccc2)C(=O)O)nc1C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-11-14(15(19)20)17-13(23-11)10-18(16(21)22)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyIAJHMHUPSWLKBU-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.26
Rot. Bonds7

About 2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 70349303) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID70349303
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(CN(CCCc2ccccc2)C(=O)O)nc1C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-11-14(15(19)20)17-13(23-11)10-18(16(21)22)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyIAJHMHUPSWLKBU-UHFFFAOYSA-N
XLogP3.26
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151
2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70348111
2-[[[3,5-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70347953
tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate
CID 157180972
ethyl 2-[[[3,5-dimethoxy-4-(methoxymethyl)benzoyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348266
5-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 115424607
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-5-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 70347981
2-[[(4-ethyl-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-N-(methylsulfamoyl)-1,3-thiazole-4-carboxamide
CID 51353347
N-(dimethylsulfamoyl)-5-methyl-2-[[3-phenylpropyl-[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 70349195
5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 80503554
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-[2-fluoroethyl(methyl)sulfamoyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 51353409
2-[[[2-(2,4-dimethoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 70349241

Frequently Asked Questions

What is the IUPAC name of 2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 70349303) is 2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(CN(CCCc2ccccc2)C(=O)O)nc1C(=O)O.
What is the InChIKey of 2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is IAJHMHUPSWLKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11-14(15(19)20)17-13(23-11)10-18(16(21)22)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70349303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).