N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride

C23H31ClF2N4OS — CID 90185492

IUPACN-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)NC3CCC(F)(F)CC3)cs2)cc1C.Cl
InChIInChI=1S/C23H30F2N4OS.ClH/c1-5-29(4)14-26-19-11-15(2)17(10-16(19)3)12-21-28-20(13-31-21)22(30)27-18-6-8-23(24,25)9-7-18;/h10-11,13-14,18H,5-9,12H2,1-4H3,(H,27,30);1H/b26-14+;
InChIKeyMCJYSGXVJRKMLA-BCUBJXSGSA-N
MW485.04 g/mol
LogP5.69
Rot. Bonds7

About N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride

N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 90185492) has the molecular formula C23H31ClF2N4OS and a molecular weight of 485.04 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID90185492
Molecular FormulaC23H31ClF2N4OS
Molecular Weight485.04 g/mol
Exact Mass484.19
IUPAC NameN-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)NC3CCC(F)(F)CC3)cs2)cc1C.Cl
InChIInChI=1S/C23H30F2N4OS.ClH/c1-5-29(4)14-26-19-11-15(2)17(10-16(19)3)12-21-28-20(13-31-21)22(30)27-18-6-8-23(24,25)9-7-18;/h10-11,13-14,18H,5-9,12H2,1-4H3,(H,27,30);1H/b26-14+;
InChIKeyMCJYSGXVJRKMLA-BCUBJXSGSA-N
XLogP5.69
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.04
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[5-[[ethyl(methyl)amino]methylideneamino]-3,6-dimethyl-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 90185144
N-ethyl-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 90185005
N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride
CID 90185197
N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
CID 90185190
N-ethyl-N'-[4-[[4-(2-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 90185171
N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71250695
N'-[4-[[4-(5-tert-butylpyrazin-2-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71493914
N'-[4-[[4-[[4-(aminomethyl)phenyl]sulfonylmethyl]-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
CID 174792870
N'-[2,5-dimethyl-6-[[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
CID 90185176
2-(aminomethyl)-N-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119831852
5,6-diamino-N-(4,4-difluorocyclohexyl)-2-[ethyl(methyl)amino]pyridine-3-carboxamide
CID 71099574
4-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230199

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 90185492) is N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(C(=O)NC3CCC(F)(F)CC3)cs2)cc1C.Cl.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is MCJYSGXVJRKMLA-BCUBJXSGSA-N. The full InChI is InChI=1S/C23H30F2N4OS.ClH/c1-5-29(4)14-26-19-11-15(2)17(10-16(19)3)12-21-28-20(13-31-21)22(30)27-18-6-8-23(24,25)9-7-18;/h10-11,13-14,18H,5-9,12H2,1-4H3,(H,27,30);1H/b26-14+;.
What are the key properties of N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 485.04 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 90185492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).