N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

C22H21ClF3N3O2S2 — CID 134549644

IUPACN-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(Cc1cc(-c2nc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3Cl)cs2)ccn1)C1CCC1
InChIInChI=1S/C22H21ClF3N3O2S2/c1-13(14-3-2-4-14)9-17-10-15(7-8-27-17)21-28-20(12-32-21)18-6-5-16(11-19(18)23)29-33(30,31)22(24,25)26/h5-8,10-14,29H,2-4,9H2,1H3
InChIKeyWUYVSNUVOCGHJD-UHFFFAOYSA-N
MW516.01 g/mol
LogP6.77
Rot. Bonds7

About N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 134549644) has the molecular formula C22H21ClF3N3O2S2 and a molecular weight of 516.01 g/mol. Its IUPAC name is N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID134549644
Molecular FormulaC22H21ClF3N3O2S2
Molecular Weight516.01 g/mol
Exact Mass515.07
IUPAC NameN-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(Cc1cc(-c2nc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3Cl)cs2)ccn1)C1CCC1
InChIInChI=1S/C22H21ClF3N3O2S2/c1-13(14-3-2-4-14)9-17-10-15(7-8-27-17)21-28-20(12-32-21)18-6-5-16(11-19(18)23)29-33(30,31)22(24,25)26/h5-8,10-14,29H,2-4,9H2,1H3
InChIKeyWUYVSNUVOCGHJD-UHFFFAOYSA-N
XLogP6.77
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-(2-(2-propylpyridin-4-yl)thiazol-4-yl)phenyl)methanesulfonamide
CID 25012898
4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 3337798
2-[(2-Chloro-4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole
CID 46083228
N-[4-[2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]methanesulfonamide;hydrochloride
CID 22049676
N-[4-[2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 22049677
N-[3-[2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 22049758
N-[[4-pyridin-3-yl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]methyl]methanesulfonamide
CID 58496016
(S)-N-((S)-1-(5-chloropyridin-2-yl)-1-(3-fluoro-5-(trifluoromethyl)phenyl)-2-(4-methylthiazol-2-yl)ethyl)-2-methylpropane-2-sulfinamide
CID 58920827
N-[4-[2-chloro-5-(1,3-thiazol-2-yl)phenyl]phenyl]-3-fluoropyridine-4-sulfonamide
CID 58992420
N-[4-[2-chloro-5-(1,3-thiazol-2-yl)phenyl]phenyl]-3,5-difluoropyridine-4-sulfonamide
CID 58992422
(Z)-4-(2-chlorophenyl)imino-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine
CID 59633209
(Z)-4-(2-chlorophenyl)imino-4-[5-(6-ethylsulfonyl-5-methyl-3-pyridinyl)thiophen-2-yl]-1,1,1-trifluorobut-2-en-2-amine
CID 59633314

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 134549644) is N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CC(Cc1cc(-c2nc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3Cl)cs2)ccn1)C1CCC1.
What is the InChIKey of N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is WUYVSNUVOCGHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2S2/c1-13(14-3-2-4-14)9-17-10-15(7-8-27-17)21-28-20(12-32-21)18-6-5-16(11-19(18)23)29-33(30,31)22(24,25)26/h5-8,10-14,29H,2-4,9H2,1H3.
What are the key properties of N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 516.01 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-[2-(2-cyclobutylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 134549644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).