4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide

C20H28F3N3O2S — CID 123252493

IUPAC4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide
SMILESNC(=S)N1CCC(OCc2c(C3CCCCC3C(F)(F)F)noc2C2CC2)CC1
InChIInChI=1S/C20H28F3N3O2S/c21-20(22,23)16-4-2-1-3-14(16)17-15(18(28-25-17)12-5-6-12)11-27-13-7-9-26(10-8-13)19(24)29/h12-14,16H,1-11H2,(H2,24,29)
InChIKeyWKSMNBRICHUJJR-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.61
Rot. Bonds5

About 4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide

4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide (PubChem CID 123252493) has the molecular formula C20H28F3N3O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide
PubChem CID123252493
Molecular FormulaC20H28F3N3O2S
Molecular Weight431.52 g/mol
Exact Mass431.19
IUPAC Name4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide
SMILESNC(=S)N1CCC(OCc2c(C3CCCCC3C(F)(F)F)noc2C2CC2)CC1
InChIInChI=1S/C20H28F3N3O2S/c21-20(22,23)16-4-2-1-3-14(16)17-15(18(28-25-17)12-5-6-12)11-27-13-7-9-26(10-8-13)19(24)29/h12-14,16H,1-11H2,(H2,24,29)
InChIKeyWKSMNBRICHUJJR-UHFFFAOYSA-N
XLogP4.61
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide?
The IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide (CID 123252493) is 4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide.
What is the SMILES notation for 4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide?
The canonical SMILES for 4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide is NC(=S)N1CCC(OCc2c(C3CCCCC3C(F)(F)F)noc2C2CC2)CC1.
What is the InChIKey of 4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide?
The InChIKey is WKSMNBRICHUJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2S/c21-20(22,23)16-4-2-1-3-14(16)17-15(18(28-25-17)12-5-6-12)11-27-13-7-9-26(10-8-13)19(24)29/h12-14,16H,1-11H2,(H2,24,29).
What are the key properties of 4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide?
4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide has a molecular weight of 431.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbothioamide is sourced from PubChem (CID 123252493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).