2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid

C22H23N3O3S — CID 58675101

IUPAC2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
SMILESCCCN(Cc1ccc(C(=O)NCC(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H23N3O3S/c1-2-12-25(22-24-19(15-29-22)17-6-4-3-5-7-17)14-16-8-10-18(11-9-16)21(28)23-13-20(26)27/h3-11,15H,2,12-14H2,1H3,(H,23,28)(H,26,27)
InChIKeyKXENKQMDMCQOPS-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.04
Rot. Bonds9

About 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid

2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid (PubChem CID 58675101) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
PubChem CID58675101
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
SMILESCCCN(Cc1ccc(C(=O)NCC(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H23N3O3S/c1-2-12-25(22-24-19(15-29-22)17-6-4-3-5-7-17)14-16-8-10-18(11-9-16)21(28)23-13-20(26)27/h3-11,15H,2,12-14H2,1H3,(H,23,28)(H,26,27)
InChIKeyKXENKQMDMCQOPS-UHFFFAOYSA-N
XLogP4.04
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
CID 23852033
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid
CID 11524783
3-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-propylamino]methyl]benzoyl]amino]propanoic acid
CID 58675021
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
CID 23939520
3-[[4-[[butyl-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 11648433
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 58675065
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 20775959
4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide
CID 23798248
4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 23792025

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid (CID 58675101) is 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid is CCCN(Cc1ccc(C(=O)NCC(=O)O)cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid?
The InChIKey is KXENKQMDMCQOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-2-12-25(22-24-19(15-29-22)17-6-4-3-5-7-17)14-16-8-10-18(11-9-16)21(28)23-13-20(26)27/h3-11,15H,2,12-14H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid?
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid has a molecular weight of 409.51 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 58675101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).