4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine

C17H19ClF3N3S — CID 129016591

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(CN2CCCC2C)s1
InChIInChI=1S/C17H19ClF3N3S/c1-10-4-3-7-24(10)9-14-15(23-16(22-2)25-14)11-5-6-13(18)12(8-11)17(19,20)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,22,23)
InChIKeyRKPWWIFDUWVHOH-UHFFFAOYSA-N
MW389.87 g/mol
LogP5.51
Rot. Bonds4

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine

4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 129016591) has the molecular formula C17H19ClF3N3S and a molecular weight of 389.87 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
PubChem CID129016591
Molecular FormulaC17H19ClF3N3S
Molecular Weight389.87 g/mol
Exact Mass389.09
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(CN2CCCC2C)s1
InChIInChI=1S/C17H19ClF3N3S/c1-10-4-3-7-24(10)9-14-15(23-16(22-2)25-14)11-5-6-13(18)12(8-11)17(19,20)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,22,23)
InChIKeyRKPWWIFDUWVHOH-UHFFFAOYSA-N
XLogP5.51
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.87
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine
CID 132941378
4,5-bis(4-chlorophenyl)-N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
CID 155545649
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine
CID 155556231
N-(1-benzylpiperidin-4-yl)-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine
CID 155563905
4,5-bis(4-chlorophenyl)-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine
CID 155567334
1-Butyl-3-[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
CID 137655572
4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-methylsulfanylethyl]-5-methyl-N-propyl-1,3-thiazol-2-amine
CID 18967808
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,3-thiazol-2-amine
CID 19374860
N-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,3-thiazol-2-amine
CID 56984213
4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine
CID 67660375
4-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-N-(1-methylsulfanylbutan-2-yl)-1,3-thiazol-2-amine
CID 67660382
4-(2-chlorophenyl)-5-fluoro-N-methylthiazol-2-amine
CID 86657681

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine (CID 129016591) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine is CNc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(CN2CCCC2C)s1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is RKPWWIFDUWVHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3S/c1-10-4-3-7-24(10)9-14-15(23-16(22-2)25-14)11-5-6-13(18)12(8-11)17(19,20)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 389.87 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 129016591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).