2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

C33H36FN3O2S — CID 58655811

IUPAC2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
SMILESCN(Cc1ccc(C2CCC(F)CC2)cc1)c1ccc(-c2csc(CN(CC(=O)O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C33H36FN3O2S/c1-36(19-25-7-9-26(10-8-25)27-11-15-29(34)16-12-27)30-17-13-28(14-18-30)31-23-40-32(35-31)21-37(22-33(38)39)20-24-5-3-2-4-6-24/h2-10,13-14,17-18,23,27,29H,11-12,15-16,19-22H2,1H3,(H,38,39)
InChIKeyZJBVZORPRZRKQS-UHFFFAOYSA-N
MW557.74 g/mol
LogP7.53
Rot. Bonds11

About 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (PubChem CID 58655811) has the molecular formula C33H36FN3O2S and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
PubChem CID58655811
Molecular FormulaC33H36FN3O2S
Molecular Weight557.74 g/mol
Exact Mass557.25
IUPAC Name2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
SMILESCN(Cc1ccc(C2CCC(F)CC2)cc1)c1ccc(-c2csc(CN(CC(=O)O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C33H36FN3O2S/c1-36(19-25-7-9-26(10-8-25)27-11-15-29(34)16-12-27)30-17-13-28(14-18-30)31-23-40-32(35-31)21-37(22-33(38)39)20-24-5-3-2-4-6-24/h2-10,13-14,17-18,23,27,29H,11-12,15-16,19-22H2,1H3,(H,38,39)
InChIKeyZJBVZORPRZRKQS-UHFFFAOYSA-N
XLogP7.53
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (CID 58655811) is 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is CN(Cc1ccc(C2CCC(F)CC2)cc1)c1ccc(-c2csc(CN(CC(=O)O)Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The InChIKey is ZJBVZORPRZRKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O2S/c1-36(19-25-7-9-26(10-8-25)27-11-15-29(34)16-12-27)30-17-13-28(14-18-30)31-23-40-32(35-31)21-37(22-33(38)39)20-24-5-3-2-4-6-24/h2-10,13-14,17-18,23,27,29H,11-12,15-16,19-22H2,1H3,(H,38,39).
What are the key properties of 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid has a molecular weight of 557.74 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 58655811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).