N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide

C28H41N3O2S — CID 118185745

IUPACN-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1cc(-c2sc(C(=O)NC3CCC3)nc2CC2CCCCC2)cc(C(C)(C)C)[n+]1[O-]
InChIInChI=1S/C28H41N3O2S/c1-27(2,3)22-16-19(17-23(31(22)33)28(4,5)6)24-21(15-18-11-8-7-9-12-18)30-26(34-24)25(32)29-20-13-10-14-20/h16-18,20H,7-15H2,1-6H3,(H,29,32)
InChIKeyRMGNKSLXGBISAO-UHFFFAOYSA-N
MW483.72 g/mol
LogP6.44
Rot. Bonds5

About N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide

N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118185745) has the molecular formula C28H41N3O2S and a molecular weight of 483.72 g/mol. Its IUPAC name is N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide
PubChem CID118185745
Molecular FormulaC28H41N3O2S
Molecular Weight483.72 g/mol
Exact Mass483.29
IUPAC NameN-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1cc(-c2sc(C(=O)NC3CCC3)nc2CC2CCCCC2)cc(C(C)(C)C)[n+]1[O-]
InChIInChI=1S/C28H41N3O2S/c1-27(2,3)22-16-19(17-23(31(22)33)28(4,5)6)24-21(15-18-11-8-7-9-12-18)30-26(34-24)25(32)29-20-13-10-14-20/h16-18,20H,7-15H2,1-6H3,(H,29,32)
InChIKeyRMGNKSLXGBISAO-UHFFFAOYSA-N
XLogP6.44
TPSA68.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186007
3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185729
5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188732
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide
CID 118186038
5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186033
5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
CID 161368432
4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185827
3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]-1-methylcyclobutane-1-carboxylic acid
CID 118185903
5-[4-(tert-butylsulfamoyl)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185638
5-[3-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185946
5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 123974818

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide (CID 118185745) is N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide is CC(C)(C)c1cc(-c2sc(C(=O)NC3CCC3)nc2CC2CCCCC2)cc(C(C)(C)C)[n+]1[O-].
What is the InChIKey of N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is RMGNKSLXGBISAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O2S/c1-27(2,3)22-16-19(17-23(31(22)33)28(4,5)6)24-21(15-18-11-8-7-9-12-18)30-26(34-24)25(32)29-20-13-10-14-20/h16-18,20H,7-15H2,1-6H3,(H,29,32).
What are the key properties of N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide?
N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 483.72 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).