[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

C19H21ClF3N3O3S2 — CID 160511276

About [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 160511276) has the molecular formula C19H21ClF3N3O3S2 and a molecular weight of 495.98 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 160511276
• Molecular Formula: C19H21ClF3N3O3S2
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.07
• IUPAC Name: [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• SMILES: C=S1(=O)CCC(C(=O)N2CCN(c3cc(C(F)(F)F)on3)CC2c2ccc(Cl)s2)CC1
• InChI: InChI=1S/C19H21ClF3N3O3S2/c1-31(28)8-4-12(5-9-31)18(27)26-7-6-25(11-13(26)14-2-3-16(20)30-14)17-10-15(29-24-17)19(21,22)23/h2-3,10,12-13H,1,4-9,11H2
• InChIKey: QPORGNXBNBZDBW-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 66.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The IUPAC name of [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 160511276) is [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The canonical SMILES for [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3cc(C(F)(F)F)on3)CC2c2ccc(Cl)s2)CC1.

What is the InChIKey of [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The InChIKey is QPORGNXBNBZDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O3S2/c1-31(28)8-4-12(5-9-31)18(27)26-7-6-25(11-13(26)14-2-3-16(20)30-14)17-10-15(29-24-17)19(21,22)23/h2-3,10,12-13H,1,4-9,11H2.

What are the key properties of [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

[2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 495.98 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chlorothiophen-2-yl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 160511276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).