N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide

C21H19ClF2N2OS — CID 71617416

IUPACN-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
SMILESCC(C)(C)c1nc(NC(=O)c2c(F)cccc2F)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF2N2OS/c1-21(2,3)18-16(11-12-7-9-13(22)10-8-12)28-20(25-18)26-19(27)17-14(23)5-4-6-15(17)24/h4-10H,11H2,1-3H3,(H,25,26,27)
InChIKeyKGOQJPIQXHWWQN-UHFFFAOYSA-N
MW420.91 g/mol
LogP6.22
Rot. Bonds4

About N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide

N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 71617416) has the molecular formula C21H19ClF2N2OS and a molecular weight of 420.91 g/mol. Its IUPAC name is N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
PubChem CID71617416
Molecular FormulaC21H19ClF2N2OS
Molecular Weight420.91 g/mol
Exact Mass420.09
IUPAC NameN-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
SMILESCC(C)(C)c1nc(NC(=O)c2c(F)cccc2F)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF2N2OS/c1-21(2,3)18-16(11-12-7-9-13(22)10-8-12)28-20(25-18)26-19(27)17-14(23)5-4-6-15(17)24/h4-10H,11H2,1-3H3,(H,25,26,27)
InChIKeyKGOQJPIQXHWWQN-UHFFFAOYSA-N
XLogP6.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.91
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-N-(4-phenyl-thiazol-2-yl)-benzamide
CID 697415
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 733870
2,6-Difluoro-N-(5-methyl-4-phenyl-thiazol-2-yl)-benzamide
CID 778001
N-[5-(4-chlorobenzoyl)-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 982683
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-fluorobenzamide
CID 4625935
4-Chloro-N-[6-phenyl-5-(trifluoromethyl)thieno[3,2-d]thiazol-2-yl]benzamide
CID 587377
Methyl 5-(4-chlorobenzoyl)-4-phenyl-1,3-thiazol-2-ylcarbamate
CID 982681
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 1312422
{4-Amino-2-[(2-fluorophenyl)amino]-1,3-thiazol-5-yl}(4-chlorophenyl)methanone
CID 1512474
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2,6-difluorobenzamide
CID 2056025
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-fluorobenzamide
CID 2372173
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 2446278

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide (CID 71617416) is N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide is CC(C)(C)c1nc(NC(=O)c2c(F)cccc2F)sc1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
The InChIKey is KGOQJPIQXHWWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2OS/c1-21(2,3)18-16(11-12-7-9-13(22)10-8-12)28-20(25-18)26-19(27)17-14(23)5-4-6-15(17)24/h4-10H,11H2,1-3H3,(H,25,26,27).
What are the key properties of N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 420.91 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 71617416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).