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

C29H32ClFN6O2S — CID 144901300

IUPAC4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3cnn(-c4ncc(F)cc4Cl)c3)cc2)CC1
InChIInChI=1S/C18H16ClFN4OS.C11H16N2O/c19-17-9-15(20)11-21-18(17)24-12-14(10-22-24)13-1-3-16(4-2-13)23-5-7-26(25)8-6-23;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-4,9-12H,5-8H2;9H,1-7H2,(H,13,14)
InChIKeyCTBYSCJEXNPCOD-UHFFFAOYSA-N
MW583.13 g/mol
LogP5.03
Rot. Bonds5

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

4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide (PubChem CID 144901300) has the molecular formula C29H32ClFN6O2S and a molecular weight of 583.13 g/mol. Its IUPAC name is 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide.

Molecular Properties

Compound Name4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide
PubChem CID144901300
Molecular FormulaC29H32ClFN6O2S
Molecular Weight583.13 g/mol
Exact Mass582.20
IUPAC Name4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3cnn(-c4ncc(F)cc4Cl)c3)cc2)CC1
InChIInChI=1S/C18H16ClFN4OS.C11H16N2O/c19-17-9-15(20)11-21-18(17)24-12-14(10-22-24)13-1-3-16(4-2-13)23-5-7-26(25)8-6-23;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-4,9-12H,5-8H2;9H,1-7H2,(H,13,14)
InChIKeyCTBYSCJEXNPCOD-UHFFFAOYSA-N
XLogP5.03
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.13
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901301
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901298
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-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828322
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)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901345
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-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828410
2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
CID 144901331
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
CID 118309423

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide?
The IUPAC name of 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide (CID 144901300) is 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide.
What is the SMILES notation for 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide?
The canonical SMILES for 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide is N#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3cnn(-c4ncc(F)cc4Cl)c3)cc2)CC1.
What is the InChIKey of 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide?
The InChIKey is CTBYSCJEXNPCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS.C11H16N2O/c19-17-9-15(20)11-21-18(17)24-12-14(10-22-24)13-1-3-16(4-2-13)23-5-7-26(25)8-6-23;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-4,9-12H,5-8H2;9H,1-7H2,(H,13,14).
What are the key properties of 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide?
4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide has a molecular weight of 583.13 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide is sourced from PubChem (CID 144901300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).