3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid

C32H31N3O4S — CID 142846060

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccccc3O)cs2)cc1
InChIInChI=1S/C32H31N3O4S/c36-29-9-5-4-8-27(29)28-21-40-32(34-28)35(26-16-14-24(15-17-26)23-6-2-1-3-7-23)20-22-10-12-25(13-11-22)31(39)33-19-18-30(37)38/h4-6,8-17,21,36H,1-3,7,18-20H2,(H,33,39)(H,37,38)
InChIKeyWPEFCVTVRNZMDA-UHFFFAOYSA-N
MW553.68 g/mol
LogP7.02
Rot. Bonds10

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 142846060) has the molecular formula C32H31N3O4S and a molecular weight of 553.68 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID142846060
Molecular FormulaC32H31N3O4S
Molecular Weight553.68 g/mol
Exact Mass553.20
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccccc3O)cs2)cc1
InChIInChI=1S/C32H31N3O4S/c36-29-9-5-4-8-27(29)28-21-40-32(34-28)35(26-16-14-24(15-17-26)23-6-2-1-3-7-23)20-22-10-12-25(13-11-22)31(39)33-19-18-30(37)38/h4-6,8-17,21,36H,1-3,7,18-20H2,(H,33,39)(H,37,38)
InChIKeyWPEFCVTVRNZMDA-UHFFFAOYSA-N
XLogP7.02
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775887
3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 20776063
3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid
CID 22496457
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496497
3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 67489199
3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846087
3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496509
3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 20776001
3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 142846224
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
CID 142846212
3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775972
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775956

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid (CID 142846060) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccccc3O)cs2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is WPEFCVTVRNZMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4S/c36-29-9-5-4-8-27(29)28-21-40-32(34-28)35(26-16-14-24(15-17-26)23-6-2-1-3-7-23)20-22-10-12-25(13-11-22)31(39)33-19-18-30(37)38/h4-6,8-17,21,36H,1-3,7,18-20H2,(H,33,39)(H,37,38).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 553.68 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142846060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).