N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

C31H36FN5O2S — CID 144901298

IUPACN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESCc1c(-c2ccc(N3CCS(=O)CC3)cc2)cnn1-c1ccc(F)cc1.N#CC1(NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C20H20FN3OS.C11H16N2O/c1-15-20(14-22-24(15)19-8-4-17(21)5-9-19)16-2-6-18(7-3-16)23-10-12-26(25)13-11-23;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h2-9,14H,10-13H2,1H3;9H,1-7H2,(H,13,14)
InChIKeyGHQWJEIYLAQCRW-UHFFFAOYSA-N
MW561.73 g/mol
LogP5.29
Rot. Bonds5

About N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 144901298) has the molecular formula C31H36FN5O2S and a molecular weight of 561.73 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
PubChem CID144901298
Molecular FormulaC31H36FN5O2S
Molecular Weight561.73 g/mol
Exact Mass561.26
IUPAC NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESCc1c(-c2ccc(N3CCS(=O)CC3)cc2)cnn1-c1ccc(F)cc1.N#CC1(NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C20H20FN3OS.C11H16N2O/c1-15-20(14-22-24(15)19-8-4-17(21)5-9-19)16-2-6-18(7-3-16)23-10-12-26(25)13-11-23;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h2-9,14H,10-13H2,1H3;9H,1-7H2,(H,13,14)
InChIKeyGHQWJEIYLAQCRW-UHFFFAOYSA-N
XLogP5.29
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide
CID 144901300
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)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-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828322
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-(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
N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828290
(2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 166813543
(1S)-N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen
CID 144825436

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (CID 144901298) is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is Cc1c(-c2ccc(N3CCS(=O)CC3)cc2)cnn1-c1ccc(F)cc1.N#CC1(NC(=O)C2CCCCC2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is GHQWJEIYLAQCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS.C11H16N2O/c1-15-20(14-22-24(15)19-8-4-17(21)5-9-19)16-2-6-18(7-3-16)23-10-12-26(25)13-11-23;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h2-9,14H,10-13H2,1H3;9H,1-7H2,(H,13,14).
What are the key properties of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 561.73 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 144901298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).