5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

C22H21Cl3F3N3OS — CID 10165732

IUPAC5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCCN(Cc1ccc(OC)cc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C22H21Cl3F3N3OS/c1-3-8-31(11-13-4-6-15(32-2)7-5-13)12-18-20(22(26,27)28)30-21(33-18)29-19-16(24)9-14(23)10-17(19)25/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,29,30)
InChIKeyMIRVXAPXRDRQMT-UHFFFAOYSA-N
MW538.85 g/mol
LogP8.29
Rot. Bonds9

About 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 10165732) has the molecular formula C22H21Cl3F3N3OS and a molecular weight of 538.85 g/mol. Its IUPAC name is 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID10165732
Molecular FormulaC22H21Cl3F3N3OS
Molecular Weight538.85 g/mol
Exact Mass537.04
IUPAC Name5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCCN(Cc1ccc(OC)cc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C22H21Cl3F3N3OS/c1-3-8-31(11-13-4-6-15(32-2)7-5-13)12-18-20(22(26,27)28)30-21(33-18)29-19-16(24)9-14(23)10-17(19)25/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,29,30)
InChIKeyMIRVXAPXRDRQMT-UHFFFAOYSA-N
XLogP8.29
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine with MolForge

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Related Compounds

5-benzyl-4-(2,4-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]thiazol-2-amine
CID 118712410
5-benzyl-4-(2-chlorophenyl)-N-[(4-methoxyphenyl)methyl]thiazol-2-amine
CID 118713013
5-benzyl-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenyl)thiazol-2-amine
CID 72706940
N-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine hydrobromide
CID 793766
4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine
CID 155554864
N-(3,5-dichlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 53338572
N-(2,6-dichlorophenyl)-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine Hydrobromide
CID 1350481
N-(4-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2840310
Cambridge id 5862107
CID 2873571
N-(2-chlorophenyl)-5-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazol-2-amine
CID 44721430
N-(2-CL-Phenyl)-N-(4-(2-F-4-methoxyphenyl)-5-ME-1,3-thiazol-2(3H)-ylidene)amine
CID 854648
5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 10144038

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 10165732) is 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is CCCN(Cc1ccc(OC)cc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is MIRVXAPXRDRQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3F3N3OS/c1-3-8-31(11-13-4-6-15(32-2)7-5-13)12-18-20(22(26,27)28)30-21(33-18)29-19-16(24)9-14(23)10-17(19)25/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,29,30).
What are the key properties of 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 538.85 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methoxyphenyl)methyl-propylamino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 10165732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).