2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid

C28H27N3O5S — CID 23939520

IUPAC2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
SMILESCOc1ccc(OC)c(-c2csc(N(Cc3ccccc3)Cc3ccc(C(=O)NCC(=O)O)cc3)n2)c1
InChIInChI=1S/C28H27N3O5S/c1-35-22-12-13-25(36-2)23(14-22)24-18-37-28(30-24)31(16-19-6-4-3-5-7-19)17-20-8-10-21(11-9-20)27(34)29-15-26(32)33/h3-14,18H,15-17H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyJBRVUUVVCGDZDW-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.85
Rot. Bonds11

About 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid

2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid (PubChem CID 23939520) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
PubChem CID23939520
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
SMILESCOc1ccc(OC)c(-c2csc(N(Cc3ccccc3)Cc3ccc(C(=O)NCC(=O)O)cc3)n2)c1
InChIInChI=1S/C28H27N3O5S/c1-35-22-12-13-25(36-2)23(14-22)24-18-37-28(30-24)31(16-19-6-4-3-5-7-19)17-20-8-10-21(11-9-20)27(34)29-15-26(32)33/h3-14,18H,15-17H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyJBRVUUVVCGDZDW-UHFFFAOYSA-N
XLogP4.85
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 11526771
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid
CID 23792570
N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide
CID 11555165
2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23880618
N-benzyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 3369631
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
N-benzyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 1138529
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
CID 23852033
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)pyridine-4-carboxamide
CID 1138551
4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 11546915
3-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-propylamino]methyl]benzoyl]amino]propanoic acid
CID 58675021
N-(3-aminopropyl)-4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 11692060

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid (CID 23939520) is 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid is COc1ccc(OC)c(-c2csc(N(Cc3ccccc3)Cc3ccc(C(=O)NCC(=O)O)cc3)n2)c1.
What is the InChIKey of 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid?
The InChIKey is JBRVUUVVCGDZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-35-22-12-13-25(36-2)23(14-22)24-18-37-28(30-24)31(16-19-6-4-3-5-7-19)17-20-8-10-21(11-9-20)27(34)29-15-26(32)33/h3-14,18H,15-17H2,1-2H3,(H,29,34)(H,32,33).
What are the key properties of 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid?
2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid has a molecular weight of 517.61 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 23939520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).