N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

C32H36N6O2S — CID 144901440

IUPACN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3cnn(-c4ccc5[nH]ccc5c4)c3)cc2)CC1
InChIInChI=1S/C21H20N4OS.C11H16N2O/c26-27-11-9-24(10-12-27)19-3-1-16(2-4-19)18-14-23-25(15-18)20-5-6-21-17(13-20)7-8-22-21;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-8,13-15,22H,9-12H2;9H,1-7H2,(H,13,14)
InChIKeyIRLLNYKKDZDVDW-UHFFFAOYSA-N
MW568.75 g/mol
LogP5.33
Rot. Bonds5

About N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 144901440) has the molecular formula C32H36N6O2S and a molecular weight of 568.75 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
PubChem CID144901440
Molecular FormulaC32H36N6O2S
Molecular Weight568.75 g/mol
Exact Mass568.26
IUPAC NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3cnn(-c4ccc5[nH]ccc5c4)c3)cc2)CC1
InChIInChI=1S/C21H20N4OS.C11H16N2O/c26-27-11-9-24(10-12-27)19-3-1-16(2-4-19)18-14-23-25(15-18)20-5-6-21-17(13-20)7-8-22-21;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-8,13-15,22H,9-12H2;9H,1-7H2,(H,13,14)
InChIKeyIRLLNYKKDZDVDW-UHFFFAOYSA-N
XLogP5.33
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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;N-(1-cyanocyclopropyl)cyclohexanecarboxamide
CID 144901300
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901298
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1-(1H-indol-5-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 118309125
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)-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-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828105
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
2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
CID 144901331
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine
CID 144825445
4-[4-[1-(2-chlorophenyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901388

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (CID 144901440) is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is N#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3cnn(-c4ccc5[nH]ccc5c4)c3)cc2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is IRLLNYKKDZDVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS.C11H16N2O/c26-27-11-9-24(10-12-27)19-3-1-16(2-4-19)18-14-23-25(15-18)20-5-6-21-17(13-20)7-8-22-21;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-8,13-15,22H,9-12H2;9H,1-7H2,(H,13,14).
What are the key properties of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 568.75 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(1H-indol-5-yl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 144901440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).