3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline

C25H30ClF3N4S2 — CID 134549699

About 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline

3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline (PubChem CID 134549699) has the molecular formula C25H30ClF3N4S2 and a molecular weight of 543.12 g/mol. Its IUPAC name is 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline.

Molecular Properties

• Compound Name: 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline
• PubChem CID: 134549699
• Molecular Formula: C25H30ClF3N4S2
• Molecular Weight: 543.12 g/mol
• Exact Mass: 542.16
• IUPAC Name: 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline
• SMILES: CC(C)Cc1cc(C2NC(c3ccc(N(CCN4CCCC4)SC(F)(F)F)cc3Cl)=CS2)ccn1
• InChI: InChI=1S/C25H30ClF3N4S2/c1-17(2)13-19-14-18(7-8-30-19)24-31-23(16-34-24)21-6-5-20(15-22(21)26)33(35-25(27,28)29)12-11-32-9-3-4-10-32/h5-8,14-17,24,31H,3-4,9-13H2,1-2H3
• InChIKey: OBSZIJQDAZPDIF-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.12
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline?

The IUPAC name of 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline (CID 134549699) is 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline.

What is the SMILES notation for 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline?

The canonical SMILES for 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline is CC(C)Cc1cc(C2NC(c3ccc(N(CCN4CCCC4)SC(F)(F)F)cc3Cl)=CS2)ccn1.

What is the InChIKey of 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline?

The InChIKey is OBSZIJQDAZPDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N4S2/c1-17(2)13-19-14-18(7-8-30-19)24-31-23(16-34-24)21-6-5-20(15-22(21)26)33(35-25(27,28)29)12-11-32-9-3-4-10-32/h5-8,14-17,24,31H,3-4,9-13H2,1-2H3.

What are the key properties of 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline?

3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline has a molecular weight of 543.12 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-[2-(2-methylpropyl)-4-pyridinyl]-2,3-dihydro-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)-N-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 134549699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).