sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate

C30H30N3NaO2S — CID 23719064

IUPACsodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
SMILESCN(c1ccc(C(=O)[O-])cc1)c1nc(-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cs1.[Na+]
InChIInChI=1S/C30H31N3O2S.Na/c1-33(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;/h7-18,20,22,31H,2-6,19H2,1H3,(H,34,35);/q;+1/p-1
InChIKeyNKFCMXLEGSCRBM-UHFFFAOYSA-M
MW519.65 g/mol
LogP3.61
Rot. Bonds8

About sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate

sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate (PubChem CID 23719064) has the molecular formula C30H30N3NaO2S and a molecular weight of 519.65 g/mol. Its IUPAC name is sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate.

Molecular Properties

Compound Namesodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
PubChem CID23719064
Molecular FormulaC30H30N3NaO2S
Molecular Weight519.65 g/mol
Exact Mass519.20
IUPAC Namesodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
SMILESCN(c1ccc(C(=O)[O-])cc1)c1nc(-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cs1.[Na+]
InChIInChI=1S/C30H31N3O2S.Na/c1-33(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;/h7-18,20,22,31H,2-6,19H2,1H3,(H,34,35);/q;+1/p-1
InChIKeyNKFCMXLEGSCRBM-UHFFFAOYSA-M
XLogP3.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate with MolForge

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Related Compounds

4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;hydrochloride
CID 69498146
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;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
CID 160564337
sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 23719067
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
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
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-cyclohexyl-N-[4-[2-[(4-formylphenyl)methyl-propan-2-ylamino]-1,3-thiazol-4-yl]phenyl]benzamide
CID 142249323
4-[[[4-[6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
CID 23023872
1-[4-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564297
N-[4-[2-[cyclohexyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]propanamide
CID 810324

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?
The IUPAC name of sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate (CID 23719064) is sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate.
What is the SMILES notation for sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?
The canonical SMILES for sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate is CN(c1ccc(C(=O)[O-])cc1)c1nc(-c2ccc(NCc3ccc(C4CCCCC4)cc3)cc2)cs1.[Na+].
What is the InChIKey of sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?
The InChIKey is NKFCMXLEGSCRBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31N3O2S.Na/c1-33(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;/h7-18,20,22,31H,2-6,19H2,1H3,(H,34,35);/q;+1/p-1.
What are the key properties of sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate?
sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate has a molecular weight of 519.65 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate is sourced from PubChem (CID 23719064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).