3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

C30H30N4O4S — CID 20776112

IUPAC3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3cc(-c4ccccc4)no3)cs2)C2CC3CCC2C3)cc1
InChIInChI=1S/C30H30N4O4S/c35-28(36)12-13-31-29(37)22-9-6-19(7-10-22)17-34(26-15-20-8-11-23(26)14-20)30-32-25(18-39-30)27-16-24(33-38-27)21-4-2-1-3-5-21/h1-7,9-10,16,18,20,23,26H,8,11-15,17H2,(H,31,37)(H,35,36)
InChIKeyCFQCHNOWFLVVQM-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.86
Rot. Bonds10

About 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20776112) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID20776112
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3cc(-c4ccccc4)no3)cs2)C2CC3CCC2C3)cc1
InChIInChI=1S/C30H30N4O4S/c35-28(36)12-13-31-29(37)22-9-6-19(7-10-22)17-34(26-15-20-8-11-23(26)14-20)30-32-25(18-39-30)27-16-24(33-38-27)21-4-2-1-3-5-21/h1-7,9-10,16,18,20,23,26H,8,11-15,17H2,(H,31,37)(H,35,36)
InChIKeyCFQCHNOWFLVVQM-UHFFFAOYSA-N
XLogP5.86
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

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-[[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-[[(4-phenyl-1,3-thiazol-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 20776084
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496497
3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 20776063
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 20775959
3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496509
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775956
3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775846
3-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-propylamino]methyl]benzoyl]amino]propanoic acid
CID 58675021

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 20776112) is 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3cc(-c4ccccc4)no3)cs2)C2CC3CCC2C3)cc1.
What is the InChIKey of 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is CFQCHNOWFLVVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c35-28(36)12-13-31-29(37)22-9-6-19(7-10-22)17-34(26-15-20-8-11-23(26)14-20)30-32-25(18-39-30)27-16-24(33-38-27)21-4-2-1-3-5-21/h1-7,9-10,16,18,20,23,26H,8,11-15,17H2,(H,31,37)(H,35,36).
What are the key properties of 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 542.66 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20776112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).