N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

C34H43FN4O3S — CID 144828290

IUPACN-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESC1CCCCC1.N#CCNC(=O)C1CCCCC1.O=S1CCN(c2ccc(-c3coc(-c4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C19H17FN2O2S.C9H14N2O.C6H12/c20-16-5-1-15(2-6-16)19-21-18(13-24-19)14-3-7-17(8-4-14)22-9-11-25(23)12-10-22;10-6-7-11-9(12)8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-8,13H,9-12H2;8H,1-5,7H2,(H,11,12);1-6H2
InChIKeyQEATVHNJXDCDNJ-UHFFFAOYSA-N
MW606.81 g/mol
LogP7.26
Rot. Bonds5

About N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 144828290) has the molecular formula C34H43FN4O3S and a molecular weight of 606.81 g/mol. Its IUPAC name is N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound NameN-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
PubChem CID144828290
Molecular FormulaC34H43FN4O3S
Molecular Weight606.81 g/mol
Exact Mass606.30
IUPAC NameN-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESC1CCCCC1.N#CCNC(=O)C1CCCCC1.O=S1CCN(c2ccc(-c3coc(-c4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C19H17FN2O2S.C9H14N2O.C6H12/c20-16-5-1-15(2-6-16)19-21-18(13-24-19)14-3-7-17(8-4-14)22-9-11-25(23)12-10-22;10-6-7-11-9(12)8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-8,13H,9-12H2;8H,1-5,7H2,(H,11,12);1-6H2
InChIKeyQEATVHNJXDCDNJ-UHFFFAOYSA-N
XLogP7.26
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-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-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901298
4-[4-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828436
4-[4-[2-(3-fluoro-4-pyridinyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828418
methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate
CID 58119372
N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide
CID 22235893
2,4-bis(4-fluorophenyl)-1,3-oxazole
CID 21176471
4-[4-[2-(2-bicyclo[1.1.1]pentanyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828357
4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide
CID 144901300

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (CID 144828290) is N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is C1CCCCC1.N#CCNC(=O)C1CCCCC1.O=S1CCN(c2ccc(-c3coc(-c4ccc(F)cc4)n3)cc2)CC1.
What is the InChIKey of N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is QEATVHNJXDCDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S.C9H14N2O.C6H12/c20-16-5-1-15(2-6-16)19-21-18(13-24-19)14-3-7-17(8-4-14)22-9-11-25(23)12-10-22;10-6-7-11-9(12)8-4-2-1-3-5-8;1-2-4-6-5-3-1/h1-8,13H,9-12H2;8H,1-5,7H2,(H,11,12);1-6H2.
What are the key properties of N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 606.81 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 144828290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).