O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate

C25H26ClF3N6O3S — CID 87246210

About O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate

O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 87246210) has the molecular formula C25H26ClF3N6O3S and a molecular weight of 583.04 g/mol. Its IUPAC name is O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

• Compound Name: O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate
• PubChem CID: 87246210
• Molecular Formula: C25H26ClF3N6O3S
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.14
• IUPAC Name: O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate
• SMILES: O=C(C1=NOC2(CCN(OC(=S)Nc3ccccc3C(F)(F)F)CC2)C1)N1CCN(c2ncccc2Cl)CC1
• InChI: InChI=1S/C25H26ClF3N6O3S/c26-18-5-3-9-30-21(18)33-12-14-34(15-13-33)22(36)20-16-24(38-32-20)7-10-35(11-8-24)37-23(39)31-19-6-2-1-4-17(19)25(27,28)29/h1-6,9H,7-8,10-16H2,(H,31,39)
• InChIKey: ZHBAHSWSYQQUHO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 82.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate?

The IUPAC name of O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate (CID 87246210) is O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate.

What is the SMILES notation for O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate?

The canonical SMILES for O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate is O=C(C1=NOC2(CCN(OC(=S)Nc3ccccc3C(F)(F)F)CC2)C1)N1CCN(c2ncccc2Cl)CC1.

What is the InChIKey of O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate?

The InChIKey is ZHBAHSWSYQQUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O3S/c26-18-5-3-9-30-21(18)33-12-14-34(15-13-33)22(36)20-16-24(38-32-20)7-10-35(11-8-24)37-23(39)31-19-6-2-1-4-17(19)25(27,28)29/h1-6,9H,7-8,10-16H2,(H,31,39).

What are the key properties of O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate?

O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 583.04 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[2-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 87246210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).