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

C23H27ClN2O2S — CID 141234585

IUPAC4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CNc2nc(C(C)(C)C)c(Cc3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C23H27ClN2O2S/c1-23(2,3)21-20(13-15-6-9-17(24)10-7-15)29-22(26-21)25-14-16-8-11-18(27-4)19(12-16)28-5/h6-12H,13-14H2,1-5H3,(H,25,26)
InChIKeyBVAMRLYZJKYLTB-UHFFFAOYSA-N
MW431.00 g/mol
LogP6.31
Rot. Bonds7

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

4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 141234585) has the molecular formula C23H27ClN2O2S and a molecular weight of 431.00 g/mol. Its IUPAC name is 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
PubChem CID141234585
Molecular FormulaC23H27ClN2O2S
Molecular Weight431.00 g/mol
Exact Mass430.15
IUPAC Name4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CNc2nc(C(C)(C)C)c(Cc3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C23H27ClN2O2S/c1-23(2,3)21-20(13-15-6-9-17(24)10-7-15)29-22(26-21)25-14-16-8-11-18(27-4)19(12-16)28-5/h6-12H,13-14H2,1-5H3,(H,25,26)
InChIKeyBVAMRLYZJKYLTB-UHFFFAOYSA-N
XLogP6.31
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.00
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazol-2-amine
CID 141234580
4-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 141252487
2,4-dibromo-6-[[[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]methyl]phenol
CID 141234584
4-tert-butyl-N-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 57329668
4-tert-butyl-N-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 57329751
4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)-1,3-thiazol-2-amine
CID 57329835
5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 141391302
4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine;hydrobromide
CID 141216793
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-chlorobenzamide
CID 71617406
4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917979
N-[4-tert-butyl-5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 71617410
4-tert-butyl-5-[(4-methoxy-3-methylphenyl)methyl]-1,3-thiazol-2-amine
CID 62064846

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 141234585) is 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine is COc1ccc(CNc2nc(C(C)(C)C)c(Cc3ccc(Cl)cc3)s2)cc1OC.
What is the InChIKey of 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is BVAMRLYZJKYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2S/c1-23(2,3)21-20(13-15-6-9-17(24)10-7-15)29-22(26-21)25-14-16-8-11-18(27-4)19(12-16)28-5/h6-12H,13-14H2,1-5H3,(H,25,26).
What are the key properties of 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 431.00 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[(4-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 141234585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).