3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C27H24F3N3O4S2 — CID 20775806

IUPAC3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(CCc2cccs2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C27H24F3N3O4S2/c28-27(29,30)37-21-9-7-19(8-10-21)23-17-39-26(32-23)33(14-12-22-2-1-15-38-22)16-18-3-5-20(6-4-18)25(36)31-13-11-24(34)35/h1-10,15,17H,11-14,16H2,(H,31,36)(H,34,35)
InChIKeyUMIDDPMXQMBHKW-UHFFFAOYSA-N
MW575.63 g/mol
LogP6.22
Rot. Bonds12

About 3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775806) has the molecular formula C27H24F3N3O4S2 and a molecular weight of 575.63 g/mol. Its IUPAC name is 3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID20775806
Molecular FormulaC27H24F3N3O4S2
Molecular Weight575.63 g/mol
Exact Mass575.12
IUPAC Name3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(CCc2cccs2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C27H24F3N3O4S2/c28-27(29,30)37-21-9-7-19(8-10-21)23-17-39-26(32-23)33(14-12-22-2-1-15-38-22)16-18-3-5-20(6-4-18)25(36)31-13-11-24(34)35/h1-10,15,17H,11-14,16H2,(H,31,36)(H,34,35)
InChIKeyUMIDDPMXQMBHKW-UHFFFAOYSA-N
XLogP6.22
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-({(4-Chlorophenyl)-[4-(4-trifluoromethoxyphenyl)thiazol-2-yl]amino}methyl)benzoylamino]propionic acid
CID 10053886
Aminothiazole, 19
CID 10393937
Aminothiazole, 22
CID 20775791
Aminothiazole, 26
CID 20776096
Aminothiazole, 3
CID 22496365
Aminothiazole, 20
CID 22496441
Aminothiazole, 8
CID 22496445
Aminothiazole, 6
CID 22496449
N-ethyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 862702
Thiophene-2-carboxylic acid (3-diethylamino-propyl)-[4-(4-methoxy-phenyl)-thiazol-2-yl]-amide
CID 653546
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylthiophene-2-carboxamide
CID 862691
2-Fluoro-N-[4-(4-methoxy-phenyl)-thiazol-2-yl]-N-(3-methoxy-propyl)-benzamide
CID 3170719

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 20775806) is 3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(CCc2cccs2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is UMIDDPMXQMBHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S2/c28-27(29,30)37-21-9-7-19(8-10-21)23-17-39-26(32-23)33(14-12-22-2-1-15-38-22)16-18-3-5-20(6-4-18)25(36)31-13-11-24(34)35/h1-10,15,17H,11-14,16H2,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 575.63 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-thiophen-2-ylethyl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).