4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide

C21H29F2N3O2S — CID 87407869

IUPAC4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide
SMILESCN(CC(F)F)C(=O)c1cc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)cs1
InChIInChI=1S/C21H29F2N3O2S/c1-21(2,3)20-24-16(11-26(20)10-14-5-7-28-8-6-14)15-9-17(29-13-15)19(27)25(4)12-18(22)23/h9,11,13-14,18H,5-8,10,12H2,1-4H3
InChIKeyZOBPMJAZLYBJOF-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.67
Rot. Bonds6

About 4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide

4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide (PubChem CID 87407869) has the molecular formula C21H29F2N3O2S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide
PubChem CID87407869
Molecular FormulaC21H29F2N3O2S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Name4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide
SMILESCN(CC(F)F)C(=O)c1cc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)cs1
InChIInChI=1S/C21H29F2N3O2S/c1-21(2,3)20-24-16(11-26(20)10-14-5-7-28-8-6-14)15-9-17(29-13-15)19(27)25(4)12-18(22)23/h9,11,13-14,18H,5-8,10,12H2,1-4H3
InChIKeyZOBPMJAZLYBJOF-UHFFFAOYSA-N
XLogP4.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride
CID 67457801
6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(cyclopropylmethyl)-N-methylpyrazine-2-carboxamide
CID 67461504
2-tert-butyl-1-(oxan-4-ylmethyl)-4-thiophen-3-ylimidazole
CID 67456732
5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-1,2-oxazole-3-carboxamide
CID 67459280
ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate
CID 67456293
2-tert-butyl-4-(3-methoxyphenyl)-1-(oxan-4-ylmethyl)imidazole
CID 67456897
1-[3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]phenyl]piperidine
CID 67457722
1-benzyl-5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]pyridin-2-one
CID 67456859
2-bromo-6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]pyridine
CID 87407652
6-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
CID 67456615
3-[2-tert-butyl-1-(cyclohexylmethyl)imidazol-4-yl]pyridine
CID 67453486
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
CID 11691914

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide (CID 87407869) is 4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide is CN(CC(F)F)C(=O)c1cc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)cs1.
What is the InChIKey of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide?
The InChIKey is ZOBPMJAZLYBJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O2S/c1-21(2,3)20-24-16(11-26(20)10-14-5-7-28-8-6-14)15-9-17(29-13-15)19(27)25(4)12-18(22)23/h9,11,13-14,18H,5-8,10,12H2,1-4H3.
What are the key properties of 4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide?
4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-(2,2-difluoroethyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 87407869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).