4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine

C23H28ClN3S — CID 141234580

IUPAC4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine
SMILESCN(C)c1ccc(CNc2nc(C(C)(C)C)c(Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C23H28ClN3S/c1-23(2,3)21-20(14-16-6-10-18(24)11-7-16)28-22(26-21)25-15-17-8-12-19(13-9-17)27(4)5/h6-13H,14-15H2,1-5H3,(H,25,26)
InChIKeyRKMGFGSVXYNIKL-UHFFFAOYSA-N
MW414.02 g/mol
LogP6.36
Rot. Bonds6

About 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine

4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine (PubChem CID 141234580) has the molecular formula C23H28ClN3S and a molecular weight of 414.02 g/mol. Its IUPAC name is 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine
PubChem CID141234580
Molecular FormulaC23H28ClN3S
Molecular Weight414.02 g/mol
Exact Mass413.17
IUPAC Name4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine
SMILESCN(C)c1ccc(CNc2nc(C(C)(C)C)c(Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C23H28ClN3S/c1-23(2,3)21-20(14-16-6-10-18(24)11-7-16)28-22(26-21)25-15-17-8-12-19(13-9-17)27(4)5/h6-13H,14-15H2,1-5H3,(H,25,26)
InChIKeyRKMGFGSVXYNIKL-UHFFFAOYSA-N
XLogP6.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.02
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 141234585
2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol
CID 141234584
4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)-1,3-thiazol-2-amine
CID 57329835
4-tert-butyl-N-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 57329668
4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine;hydrobromide
CID 141216793
6-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67221786
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide
CID 71617406
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-4-chlorobenzamide;hydrobromide
CID 141313772
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 71617410
4-tert-butyl-N-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 57329751
5-[(4-chlorophenyl)methyl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 82054667
N-(5-benzyl-4-tert-butyl-1,3-thiazol-2-yl)-2-chlorobenzamide
CID 141313770

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine (CID 141234580) is 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine is CN(C)c1ccc(CNc2nc(C(C)(C)C)c(Cc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine?
The InChIKey is RKMGFGSVXYNIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3S/c1-23(2,3)21-20(14-16-6-10-18(24)11-7-16)28-22(26-21)25-15-17-8-12-19(13-9-17)27(4)5/h6-13H,14-15H2,1-5H3,(H,25,26).
What are the key properties of 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine?
4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine has a molecular weight of 414.02 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 141234580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).