3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid

C38H34ClN3O3S — CID 22496431

IUPAC3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C38H34ClN3O3S/c39-32-19-15-29(16-20-32)35-36(30-9-5-2-6-10-30)46-38(41-35)42(33-21-17-28(18-22-33)27-7-3-1-4-8-27)25-26-11-13-31(14-12-26)37(45)40-24-23-34(43)44/h2,5-7,9-22H,1,3-4,8,23-25H2,(H,40,45)(H,43,44)
InChIKeyFTBIQPJNXCTJIU-UHFFFAOYSA-N
MW648.23 g/mol
LogP9.63
Rot. Bonds11

About 3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496431) has the molecular formula C38H34ClN3O3S and a molecular weight of 648.23 g/mol. Its IUPAC name is 3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID22496431
Molecular FormulaC38H34ClN3O3S
Molecular Weight648.23 g/mol
Exact Mass647.20
IUPAC Name3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C38H34ClN3O3S/c39-32-19-15-29(16-20-32)35-36(30-9-5-2-6-10-30)46-38(41-35)42(33-21-17-28(18-22-33)27-7-3-1-4-8-27)25-26-11-13-31(14-12-26)37(45)40-24-23-34(43)44/h2,5-7,9-22H,1,3-4,8,23-25H2,(H,40,45)(H,43,44)
InChIKeyFTBIQPJNXCTJIU-UHFFFAOYSA-N
XLogP9.63
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.23
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Aminothiazole, 1
CID 9871912
beta-Alanine, N-[4-[[[4-(4-chlorophenyl)-2-thiazolyl][4-(trifluoromethyl)phenyl]amino]methyl]benzoyl]-
CID 9985258
Aminothiazole, 16
CID 10030697
Aminothiazole, 10
CID 10257629
Aminothiazole, 9
CID 20775916
Aminothiazole, 4
CID 22496371
Aminothiazole, 15
CID 22496373
Aminothiazole, 14
CID 22496395
Aminothiazole, 2
CID 22496412
Aminothiazole, 21
CID 22496451
Aminothiazole, 24
CID 22496457
Aminothiazole, 11
CID 22496477

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid (CID 22496431) is 3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3=CCCCC3)cc2)c2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)s2)cc1.
What is the InChIKey of 3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is FTBIQPJNXCTJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClN3O3S/c39-32-19-15-29(16-20-32)35-36(30-9-5-2-6-10-30)46-38(41-35)42(33-21-17-28(18-22-33)27-7-3-1-4-8-27)25-26-11-13-31(14-12-26)37(45)40-24-23-34(43)44/h2,5-7,9-22H,1,3-4,8,23-25H2,(H,40,45)(H,43,44).
What are the key properties of 3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 648.23 g/mol, XLogP of 9.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).