N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H30FN5O2S — CID 60604436

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H30FN5O2S/c1-17(21(30)25-11-10-18-6-3-2-4-7-18)32-23-27-26-22(28-12-14-31-15-13-28)29(23)20-9-5-8-19(24)16-20/h5-6,8-9,16-17H,2-4,7,10-15H2,1H3,(H,25,30)
InChIKeyYCPFSALXQXULPK-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.73
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 60604436) has the molecular formula C23H30FN5O2S and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID60604436
Molecular FormulaC23H30FN5O2S
Molecular Weight459.59 g/mol
Exact Mass459.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H30FN5O2S/c1-17(21(30)25-11-10-18-6-3-2-4-7-18)32-23-27-26-22(28-12-14-31-15-13-28)29(23)20-9-5-8-19(24)16-20/h5-6,8-9,16-17H,2-4,7,10-15H2,1H3,(H,25,30)
InChIKeyYCPFSALXQXULPK-UHFFFAOYSA-N
XLogP3.73
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 27970700
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7801982
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46624901
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51210135
N-(4-acetylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46827019
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46827025
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 25351403
N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24500076
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51210134
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55423230
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41292350
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46825980

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 60604436) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YCPFSALXQXULPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2S/c1-17(21(30)25-11-10-18-6-3-2-4-7-18)32-23-27-26-22(28-12-14-31-15-13-28)29(23)20-9-5-8-19(24)16-20/h5-6,8-9,16-17H,2-4,7,10-15H2,1H3,(H,25,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 459.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 60604436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).