3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

C39H38N4O3S — CID 142846188

IUPAC3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESCC1=C(c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4CCCCC4)cc3)n2)C(c2ccccc2)=NC2C=C12
InChIInChI=1S/C39H38N4O3S/c1-25-32-22-33(32)41-37(29-10-6-3-7-11-29)36(25)34-24-47-39(42-34)43(31-18-16-28(17-19-31)27-8-4-2-5-9-27)23-26-12-14-30(15-13-26)38(46)40-21-20-35(44)45/h3,6-7,10-19,22,24,27,33H,2,4-5,8-9,20-21,23H2,1H3,(H,40,46)(H,44,45)
InChIKeyUHEWTJYTKLWBTO-UHFFFAOYSA-N
MW642.83 g/mol
LogP8.32
Rot. Bonds11

About 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 142846188) has the molecular formula C39H38N4O3S and a molecular weight of 642.83 g/mol. Its IUPAC name is 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
PubChem CID142846188
Molecular FormulaC39H38N4O3S
Molecular Weight642.83 g/mol
Exact Mass642.27
IUPAC Name3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESCC1=C(c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4CCCCC4)cc3)n2)C(c2ccccc2)=NC2C=C12
InChIInChI=1S/C39H38N4O3S/c1-25-32-22-33(32)41-37(29-10-6-3-7-11-29)36(25)34-24-47-39(42-34)43(31-18-16-28(17-19-31)27-8-4-2-5-9-27)23-26-12-14-30(15-13-26)38(46)40-21-20-35(44)45/h3,6-7,10-19,22,24,27,33H,2,4-5,8-9,20-21,23H2,1H3,(H,40,46)(H,44,45)
InChIKeyUHEWTJYTKLWBTO-UHFFFAOYSA-N
XLogP8.32
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496509
3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 20776063
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496497
3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846060
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-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 142846224
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775956
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-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
CID 142846212
3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775849
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (CID 142846188) is 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is CC1=C(c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4CCCCC4)cc3)n2)C(c2ccccc2)=NC2C=C12.
What is the InChIKey of 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is UHEWTJYTKLWBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O3S/c1-25-32-22-33(32)41-37(29-10-6-3-7-11-29)36(25)34-24-47-39(42-34)43(31-18-16-28(17-19-31)27-8-4-2-5-9-27)23-26-12-14-30(15-13-26)38(46)40-21-20-35(44)45/h3,6-7,10-19,22,24,27,33H,2,4-5,8-9,20-21,23H2,1H3,(H,40,46)(H,44,45).
What are the key properties of 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 642.83 g/mol, XLogP of 8.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142846188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).