N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide

C19H22FN3OS — CID 108780477

IUPACN-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide
SMILESFc1ccc(-c2onc3c2CN(C(=S)NC2CCCCC2)CC3)cc1
InChIInChI=1S/C19H22FN3OS/c20-14-8-6-13(7-9-14)18-16-12-23(11-10-17(16)22-24-18)19(25)21-15-4-2-1-3-5-15/h6-9,15H,1-5,10-12H2,(H,21,25)
InChIKeyQMBJGCJUCDSYMR-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.05
Rot. Bonds2

About N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide

N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide (PubChem CID 108780477) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide
PubChem CID108780477
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC NameN-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide
SMILESFc1ccc(-c2onc3c2CN(C(=S)NC2CCCCC2)CC3)cc1
InChIInChI=1S/C19H22FN3OS/c20-14-8-6-13(7-9-14)18-16-12-23(11-10-17(16)22-24-18)19(25)21-15-4-2-1-3-5-15/h6-9,15H,1-5,10-12H2,(H,21,25)
InChIKeyQMBJGCJUCDSYMR-UHFFFAOYSA-N
XLogP4.05
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-cyclohexyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 108780445
methyl 4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727269
2-chloro-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 108727198
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751170
3-(4-fluorophenyl)-N-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxamide
CID 108780471
N-cyclopentyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide
CID 21330739
prop-2-enyl 3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 108727187
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-propan-2-ylphenyl)methanone
CID 108727184
[2-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]phenyl]-phenylmethanone
CID 108751210
2-(2,5-dichlorophenoxy)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751267
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108751147
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(2-methoxyphenyl)methanone
CID 108751163

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide?
The IUPAC name of N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide (CID 108780477) is N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide?
The canonical SMILES for N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide is Fc1ccc(-c2onc3c2CN(C(=S)NC2CCCCC2)CC3)cc1.
What is the InChIKey of N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide?
The InChIKey is QMBJGCJUCDSYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3OS/c20-14-8-6-13(7-9-14)18-16-12-23(11-10-17(16)22-24-18)19(25)21-15-4-2-1-3-5-15/h6-9,15H,1-5,10-12H2,(H,21,25).
What are the key properties of N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide?
N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide has a molecular weight of 359.47 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide is sourced from PubChem (CID 108780477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).