1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one

C25H26ClF3N4OS2 — CID 134549658

IUPAC1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one
SMILESCC(C)Cc1cc(-c2nc(-c3ccc(N(CCN4CCCC4=O)SC(F)(F)F)cc3Cl)cs2)ccn1
InChIInChI=1S/C25H26ClF3N4OS2/c1-16(2)12-18-13-17(7-8-30-18)24-31-22(15-35-24)20-6-5-19(14-21(20)26)33(36-25(27,28)29)11-10-32-9-3-4-23(32)34/h5-8,13-16H,3-4,9-12H2,1-2H3
InChIKeyBTQGHOUDEKIUIU-UHFFFAOYSA-N
MW555.09 g/mol
LogP7.32
Rot. Bonds9

About 1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one

1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one (PubChem CID 134549658) has the molecular formula C25H26ClF3N4OS2 and a molecular weight of 555.09 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one
PubChem CID134549658
Molecular FormulaC25H26ClF3N4OS2
Molecular Weight555.09 g/mol
Exact Mass554.12
IUPAC Name1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one
SMILESCC(C)Cc1cc(-c2nc(-c3ccc(N(CCN4CCCC4=O)SC(F)(F)F)cc3Cl)cs2)ccn1
InChIInChI=1S/C25H26ClF3N4OS2/c1-16(2)12-18-13-17(7-8-30-18)24-31-22(15-35-24)20-6-5-19(14-21(20)26)33(36-25(27,28)29)11-10-32-9-3-4-23(32)34/h5-8,13-16H,3-4,9-12H2,1-2H3
InChIKeyBTQGHOUDEKIUIU-UHFFFAOYSA-N
XLogP7.32
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.09
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one?
The IUPAC name of 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) is 1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one is CC(C)Cc1cc(-c2nc(-c3ccc(N(CCN4CCCC4=O)SC(F)(F)F)cc3Cl)cs2)ccn1.
What is the InChIKey of 1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one?
The InChIKey is BTQGHOUDEKIUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4OS2/c1-16(2)12-18-13-17(7-8-30-18)24-31-22(15-35-24)20-6-5-19(14-21(20)26)33(36-25(27,28)29)11-10-32-9-3-4-23(32)34/h5-8,13-16H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one?
1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one has a molecular weight of 555.09 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-1,3-thiazol-4-yl]-N-(trifluoromethylsulfanyl)anilino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 134549658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).