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

C33H36N2O4S — CID 23080354

IUPAC2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(COc2ccc(-c3csc(CN(CC(=O)O)C(=O)c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C33H36N2O4S/c1-3-8-25(9-4-2)26-14-12-24(13-15-26)22-39-29-18-16-27(17-19-29)30-23-40-31(34-30)20-35(21-32(36)37)33(38)28-10-6-5-7-11-28/h5-7,10-19,23,25H,3-4,8-9,20-22H2,1-2H3,(H,36,37)
InChIKeyKTVLYJXPUUSJDO-UHFFFAOYSA-N
MW556.73 g/mol
LogP7.80
Rot. Bonds14

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

2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (PubChem CID 23080354) has the molecular formula C33H36N2O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is 2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
PubChem CID23080354
Molecular FormulaC33H36N2O4S
Molecular Weight556.73 g/mol
Exact Mass556.24
IUPAC Name2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(COc2ccc(-c3csc(CN(CC(=O)O)C(=O)c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C33H36N2O4S/c1-3-8-25(9-4-2)26-14-12-24(13-15-26)22-39-29-18-16-27(17-19-29)30-23-40-31(34-30)20-35(21-32(36)37)33(38)28-10-6-5-7-11-28/h5-7,10-19,23,25H,3-4,8-9,20-22H2,1-2H3,(H,36,37)
InChIKeyKTVLYJXPUUSJDO-UHFFFAOYSA-N
XLogP7.80
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]acetic acid
CID 11203827
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 58655815
2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid
CID 91106381
3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 58655617
sodium 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetate
CID 134817243
2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 11295879
4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
CID 58655640
2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080422
2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate
CID 161324765
2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080373
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 23080390

Frequently Asked Questions

What is the IUPAC name of 2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (CID 23080354) is 2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is CCCC(CCC)c1ccc(COc2ccc(-c3csc(CN(CC(=O)O)C(=O)c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The InChIKey is KTVLYJXPUUSJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4S/c1-3-8-25(9-4-2)26-14-12-24(13-15-26)22-39-29-18-16-27(17-19-29)30-23-40-31(34-30)20-35(21-32(36)37)33(38)28-10-6-5-7-11-28/h5-7,10-19,23,25H,3-4,8-9,20-22H2,1-2H3,(H,36,37).
What are the key properties of 2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid has a molecular weight of 556.73 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 23080354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).