N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline

C19H18F3N3S2 — CID 134549821

IUPACN-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
SMILESCCCc1cc(-c2nc(-c3ccc(N(C)SC(F)(F)F)cc3)cs2)ccn1
InChIInChI=1S/C19H18F3N3S2/c1-3-4-15-11-14(9-10-23-15)18-24-17(12-26-18)13-5-7-16(8-6-13)25(2)27-19(20,21)22/h5-12H,3-4H2,1-2H3
InChIKeyAIGZJTGSJBIDEL-UHFFFAOYSA-N
MW409.50 g/mol
LogP6.43
Rot. Bonds6

About N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline

N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline (PubChem CID 134549821) has the molecular formula C19H18F3N3S2 and a molecular weight of 409.50 g/mol. Its IUPAC name is N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
PubChem CID134549821
Molecular FormulaC19H18F3N3S2
Molecular Weight409.50 g/mol
Exact Mass409.09
IUPAC NameN-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline
SMILESCCCc1cc(-c2nc(-c3ccc(N(C)SC(F)(F)F)cc3)cs2)ccn1
InChIInChI=1S/C19H18F3N3S2/c1-3-4-15-11-14(9-10-23-15)18-24-17(12-26-18)13-5-7-16(8-6-13)25(2)27-19(20,21)22/h5-12H,3-4H2,1-2H3
InChIKeyAIGZJTGSJBIDEL-UHFFFAOYSA-N
XLogP6.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-phenylethyl)phenyl]-2-(2-propyl-4-pyridinyl)-1,3-thiazole
CID 159855197
N,N-dimethyl-2-[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenoxy]ethanamine
CID 118709521
N-benzyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]aniline
CID 25012899
2-[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]quinoline-8-sulfonamide
CID 141218719
2-[2-(methoxymethyl)-4-pyridinyl]-4-(4-methylphenyl)-1,3-thiazole
CID 145149584
5-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-2-(trifluoromethylsulfanylamino)benzonitrile
CID 134549745
N,N-diethyl-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyridin-2-amine
CID 103597410
2-(4-fluorophenyl)-4-propyl-1,3-thiazole
CID 115641443
4-[4-(4-propylphenyl)-1,3-thiazol-2-yl]aniline
CID 43667849
1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one
CID 134549658
6-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-3-(trifluoromethylsulfonyl)-1,3-dihydroindol-2-one
CID 141458017
2-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(4-methylphenyl)-1,3-thiazole;formaldehyde
CID 144801100

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline (CID 134549821) is N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline is CCCc1cc(-c2nc(-c3ccc(N(C)SC(F)(F)F)cc3)cs2)ccn1.
What is the InChIKey of N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
The InChIKey is AIGZJTGSJBIDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3S2/c1-3-4-15-11-14(9-10-23-15)18-24-17(12-26-18)13-5-7-16(8-6-13)25(2)27-19(20,21)22/h5-12H,3-4H2,1-2H3.
What are the key properties of N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline?
N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline has a molecular weight of 409.50 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 134549821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).