4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline

C19H17ClF3N3OS — CID 134549672

IUPAC4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline
SMILESCC(C)(C)c1cc(-c2coc(-c3ccc(NSC(F)(F)F)cc3Cl)n2)ccn1
InChIInChI=1S/C19H17ClF3N3OS/c1-18(2,3)16-8-11(6-7-24-16)15-10-27-17(25-15)13-5-4-12(9-14(13)20)26-28-19(21,22)23/h4-10,26H,1-3H3
InChIKeyIJZKCPGYRQDRNA-UHFFFAOYSA-N
MW427.88 g/mol
LogP6.93
Rot. Bonds4

About 4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline

4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline (PubChem CID 134549672) has the molecular formula C19H17ClF3N3OS and a molecular weight of 427.88 g/mol. Its IUPAC name is 4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline
PubChem CID134549672
Molecular FormulaC19H17ClF3N3OS
Molecular Weight427.88 g/mol
Exact Mass427.07
IUPAC Name4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline
SMILESCC(C)(C)c1cc(-c2coc(-c3ccc(NSC(F)(F)F)cc3Cl)n2)ccn1
InChIInChI=1S/C19H17ClF3N3OS/c1-18(2,3)16-8-11(6-7-24-16)15-10-27-17(25-15)13-5-4-12(9-14(13)20)26-28-19(21,22)23/h4-10,26H,1-3H3
InChIKeyIJZKCPGYRQDRNA-UHFFFAOYSA-N
XLogP6.93
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 134141181
CID 134141181
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CID 56662828
CID 56662828
CID 56665333
CID 56665333
CID 56670373
CID 56670373
CID 56672200
CID 56672200
CID 56675759
CID 56675759
CID 56675952
CID 56675952
CID 91630559
CID 91630559
CID 44548376
CID 44548376
CID 57465378
CID 57465378
CID 71015525
CID 71015525

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline (CID 134549672) is 4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline is CC(C)(C)c1cc(-c2coc(-c3ccc(NSC(F)(F)F)cc3Cl)n2)ccn1.
What is the InChIKey of 4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline?
The InChIKey is IJZKCPGYRQDRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3OS/c1-18(2,3)16-8-11(6-7-24-16)15-10-27-17(25-15)13-5-4-12(9-14(13)20)26-28-19(21,22)23/h4-10,26H,1-3H3.
What are the key properties of 4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline?
4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline has a molecular weight of 427.88 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 134549672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).