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

C20H19FN6O2S2 — CID 24500076

IUPACN-(3-cyanothiophen-2-yl)-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)Nc1sccc1C#N
InChIInChI=1S/C20H19FN6O2S2/c1-13(17(28)23-18-14(12-22)5-10-30-18)31-20-25-24-19(26-6-8-29-9-7-26)27(20)16-4-2-3-15(21)11-16/h2-5,10-11,13H,6-9H2,1H3,(H,23,28)
InChIKeyXANZKJWPNYZVFU-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.30
Rot. Bonds6

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

N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24500076) has the molecular formula C20H19FN6O2S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24500076
Molecular FormulaC20H19FN6O2S2
Molecular Weight458.54 g/mol
Exact Mass458.10
IUPAC NameN-(3-cyanothiophen-2-yl)-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)Nc1sccc1C#N
InChIInChI=1S/C20H19FN6O2S2/c1-13(17(28)23-18-14(12-22)5-10-30-18)31-20-25-24-19(26-6-8-29-9-7-26)27(20)16-4-2-3-15(21)11-16/h2-5,10-11,13H,6-9H2,1H3,(H,23,28)
InChIKeyXANZKJWPNYZVFU-UHFFFAOYSA-N
XLogP3.30
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-(2,4,6-trimethylphenyl)propanamide
CID 46827104
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46827025
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51210135
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 51210134
(2S)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 27970700
(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-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 60604436
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18092151
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
CID 17443666
methyl 5-[2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46827139
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 46826008

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24500076) is N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-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)Nc1sccc1C#N.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XANZKJWPNYZVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2S2/c1-13(17(28)23-18-14(12-22)5-10-30-18)31-20-25-24-19(26-6-8-29-9-7-26)27(20)16-4-2-3-15(21)11-16/h2-5,10-11,13H,6-9H2,1H3,(H,23,28).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 458.54 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24500076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).