4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate

C62H66N6O4S2 — CID 160564337

IUPAC4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)c2nc(-c3ccc(NCc4ccc(C5CCCCC5)cc4)cc3)cs2)cc1.CN(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cs1
InChIInChI=1S/C32H35N3O2S.C30H31N3O2S/c1-3-37-31(36)27-15-19-29(20-16-27)35(2)32-34-30(22-38-32)26-13-17-28(18-14-26)33-21-23-9-11-25(12-10-23)24-7-5-4-6-8-24;1-33(27-17-13-25(14-18-27)29(34)35)30-32-28(20-36-30)24-11-15-26(16-12-24)31-19-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h9-20,22,24,33H,3-8,21H2,1-2H3;7-18,20,22,31H,2-6,19H2,1H3,(H,34,35)
InChIKeyQZSNGQHEBPXJGQ-UHFFFAOYSA-N
MW1023.38 g/mol
LogP16.35
Rot. Bonds17

About 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate

4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate (PubChem CID 160564337) has the molecular formula C62H66N6O4S2 and a molecular weight of 1023.38 g/mol. Its IUPAC name is 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate.

Molecular Properties

Compound Name4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
PubChem CID160564337
Molecular FormulaC62H66N6O4S2
Molecular Weight1023.38 g/mol
Exact Mass1022.46
IUPAC Name4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)c2nc(-c3ccc(NCc4ccc(C5CCCCC5)cc4)cc3)cs2)cc1.CN(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cs1
InChIInChI=1S/C32H35N3O2S.C30H31N3O2S/c1-3-37-31(36)27-15-19-29(20-16-27)35(2)32-34-30(22-38-32)26-13-17-28(18-14-26)33-21-23-9-11-25(12-10-23)24-7-5-4-6-8-24;1-33(27-17-13-25(14-18-27)29(34)35)30-32-28(20-36-30)24-11-15-26(16-12-24)31-19-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h9-20,22,24,33H,3-8,21H2,1-2H3;7-18,20,22,31H,2-6,19H2,1H3,(H,34,35)
InChIKeyQZSNGQHEBPXJGQ-UHFFFAOYSA-N
XLogP16.35
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.38
LogP ≤ 516.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
CID 158568690
4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride
CID 69498146
sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
CID 23719064
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
4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
CID 10239323
4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
CID 23023872
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 23719067
3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496509
1-ethoxycarbonyloxyethyl 4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 23024086
4-[2-[4-[4-[(4-cyclohexylbenzoyl)amino]phenyl]-1,3-thiazol-2-yl]ethyl]benzoic acid
CID 23023955
4-cyclohexyl-N-[4-[2-[(4-formylphenyl)methyl-propan-2-ylamino]-1,3-thiazol-4-yl]phenyl]benzamide
CID 142249323

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?
The IUPAC name of 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate (CID 160564337) is 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate.
What is the SMILES notation for 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?
The canonical SMILES for 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate is CCOC(=O)c1ccc(N(C)c2nc(-c3ccc(NCc4ccc(C5CCCCC5)cc4)cc3)cs2)cc1.CN(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cs1.
What is the InChIKey of 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?
The InChIKey is QZSNGQHEBPXJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2S.C30H31N3O2S/c1-3-37-31(36)27-15-19-29(20-16-27)35(2)32-34-30(22-38-32)26-13-17-28(18-14-26)33-21-23-9-11-25(12-10-23)24-7-5-4-6-8-24;1-33(27-17-13-25(14-18-27)29(34)35)30-32-28(20-36-30)24-11-15-26(16-12-24)31-19-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h9-20,22,24,33H,3-8,21H2,1-2H3;7-18,20,22,31H,2-6,19H2,1H3,(H,34,35).
What are the key properties of 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?
4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate has a molecular weight of 1023.38 g/mol, XLogP of 16.35, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate is sourced from PubChem (CID 160564337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).