4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine

C21H19ClF3N3O2S2 — CID 159150920

IUPAC4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine
SMILESO=S(=O)(Cc1ccc(-c2csc(-c3ccnc(NC4CCCC4)c3)n2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C21H19ClF3N3O2S2/c22-17-9-13(12-32(29,30)21(23,24)25)5-6-16(17)18-11-31-20(28-18)14-7-8-26-19(10-14)27-15-3-1-2-4-15/h5-11,15H,1-4,12H2,(H,26,27)
InChIKeyKJGVXZPDRRWBST-UHFFFAOYSA-N
MW501.98 g/mol
LogP6.31
Rot. Bonds6

About 4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine

4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine (PubChem CID 159150920) has the molecular formula C21H19ClF3N3O2S2 and a molecular weight of 501.98 g/mol. Its IUPAC name is 4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine.

Molecular Properties

Compound Name4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine
PubChem CID159150920
Molecular FormulaC21H19ClF3N3O2S2
Molecular Weight501.98 g/mol
Exact Mass501.06
IUPAC Name4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine
SMILESO=S(=O)(Cc1ccc(-c2csc(-c3ccnc(NC4CCCC4)c3)n2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C21H19ClF3N3O2S2/c22-17-9-13(12-32(29,30)21(23,24)25)5-6-16(17)18-11-31-20(28-18)14-7-8-26-19(10-14)27-15-3-1-2-4-15/h5-11,15H,1-4,12H2,(H,26,27)
InChIKeyKJGVXZPDRRWBST-UHFFFAOYSA-N
XLogP6.31
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.98
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine?
The IUPAC name of 4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine (CID 159150920) is 4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine.
What is the SMILES notation for 4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine?
The canonical SMILES for 4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine is O=S(=O)(Cc1ccc(-c2csc(-c3ccnc(NC4CCCC4)c3)n2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine?
The InChIKey is KJGVXZPDRRWBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2S2/c22-17-9-13(12-32(29,30)21(23,24)25)5-6-16(17)18-11-31-20(28-18)14-7-8-26-19(10-14)27-15-3-1-2-4-15/h5-11,15H,1-4,12H2,(H,26,27).
What are the key properties of 4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine?
4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine has a molecular weight of 501.98 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-4-(trifluoromethylsulfonylmethyl)phenyl]-1,3-thiazol-2-yl]-N-cyclopentylpyridin-2-amine is sourced from PubChem (CID 159150920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).