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

C28H34N4O3S — CID 58655679

IUPAC2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid
SMILESCN(Cc1nc(-c2ccc(N(C)Cc3ccc(C4CCCCC4)cc3)cc2)cs1)C(=O)NCC(=O)O
InChIInChI=1S/C28H34N4O3S/c1-31(17-20-8-10-22(11-9-20)21-6-4-3-5-7-21)24-14-12-23(13-15-24)25-19-36-26(30-25)18-32(2)28(35)29-16-27(33)34/h8-15,19,21H,3-7,16-18H2,1-2H3,(H,29,35)(H,33,34)
InChIKeyZHJQMUAUDLVXNL-UHFFFAOYSA-N
MW506.67 g/mol
LogP5.72
Rot. Bonds9

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

2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid (PubChem CID 58655679) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid
PubChem CID58655679
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid
SMILESCN(Cc1nc(-c2ccc(N(C)Cc3ccc(C4CCCCC4)cc3)cc2)cs1)C(=O)NCC(=O)O
InChIInChI=1S/C28H34N4O3S/c1-31(17-20-8-10-22(11-9-20)21-6-4-3-5-7-21)24-14-12-23(13-15-24)25-19-36-26(30-25)18-32(2)28(35)29-16-27(33)34/h8-15,19,21H,3-7,16-18H2,1-2H3,(H,29,35)(H,33,34)
InChIKeyZHJQMUAUDLVXNL-UHFFFAOYSA-N
XLogP5.72
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 58655811
sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 23719067
2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid
CID 142950655
2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 58655747
2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 58655824
2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 142950530
4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
CID 10239323
3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496509
4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
CID 23023872
4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride
CID 69498146
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496497
methyl 4-[[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoate;methyl 4-[[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 159109586

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid (CID 58655679) is 2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid is CN(Cc1nc(-c2ccc(N(C)Cc3ccc(C4CCCCC4)cc3)cc2)cs1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid?
The InChIKey is ZHJQMUAUDLVXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-31(17-20-8-10-22(11-9-20)21-6-4-3-5-7-21)24-14-12-23(13-15-24)25-19-36-26(30-25)18-32(2)28(35)29-16-27(33)34/h8-15,19,21H,3-7,16-18H2,1-2H3,(H,29,35)(H,33,34).
What are the key properties of 2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid?
2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid has a molecular weight of 506.67 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 58655679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).