N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

C30H32F3N5O3S — CID 144828322

IUPACN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3coc(-c4ccc(C(F)(F)F)cn4)n3)cc2)CC1
InChIInChI=1S/C19H16F3N3O2S.C11H16N2O/c20-19(21,22)14-3-6-16(23-11-14)18-24-17(12-27-18)13-1-4-15(5-2-13)25-7-9-28(26)10-8-25;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-6,11-12H,7-10H2;9H,1-7H2,(H,13,14)
InChIKeyUPLRXHRJGQORMA-UHFFFAOYSA-N
MW599.68 g/mol
LogP5.73
Rot. Bonds5

About N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 144828322) has the molecular formula C30H32F3N5O3S and a molecular weight of 599.68 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
PubChem CID144828322
Molecular FormulaC30H32F3N5O3S
Molecular Weight599.68 g/mol
Exact Mass599.22
IUPAC NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3coc(-c4ccc(C(F)(F)F)cn4)n3)cc2)CC1
InChIInChI=1S/C19H16F3N3O2S.C11H16N2O/c20-19(21,22)14-3-6-16(23-11-14)18-24-17(12-27-18)13-1-4-15(5-2-13)25-7-9-28(26)10-8-25;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-6,11-12H,7-10H2;9H,1-7H2,(H,13,14)
InChIKeyUPLRXHRJGQORMA-UHFFFAOYSA-N
XLogP5.73
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828435
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(2-methyl-1,3-thiazol-5-yl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828282
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828410
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828105
N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828290
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901298
4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide
CID 144901300
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009205
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901440
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one
CID 144901409
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 118011237
4-[4-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828436

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (CID 144828322) is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is N#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3coc(-c4ccc(C(F)(F)F)cn4)n3)cc2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is UPLRXHRJGQORMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S.C11H16N2O/c20-19(21,22)14-3-6-16(23-11-14)18-24-17(12-27-18)13-1-4-15(5-2-13)25-7-9-28(26)10-8-25;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-6,11-12H,7-10H2;9H,1-7H2,(H,13,14).
What are the key properties of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 599.68 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 144828322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).