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

C21H30FN5O2S — CID 55392737

IUPACN-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)Cn1c(SC(C)C(=O)NC(C)c2ccc(F)cc2)nnc1N1CCOCC1
InChIInChI=1S/C21H30FN5O2S/c1-14(2)13-27-20(26-9-11-29-12-10-26)24-25-21(27)30-16(4)19(28)23-15(3)17-5-7-18(22)8-6-17/h5-8,14-16H,9-13H2,1-4H3,(H,23,28)
InChIKeySZKRRDSLCGEPBX-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.27
Rot. Bonds8

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

N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55392737) has the molecular formula C21H30FN5O2S and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55392737
Molecular FormulaC21H30FN5O2S
Molecular Weight435.57 g/mol
Exact Mass435.21
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)Cn1c(SC(C)C(=O)NC(C)c2ccc(F)cc2)nnc1N1CCOCC1
InChIInChI=1S/C21H30FN5O2S/c1-14(2)13-27-20(26-9-11-29-12-10-26)24-25-21(27)30-16(4)19(28)23-15(3)17-5-7-18(22)8-6-17/h5-8,14-16H,9-13H2,1-4H3,(H,23,28)
InChIKeySZKRRDSLCGEPBX-UHFFFAOYSA-N
XLogP3.27
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 112795301
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9378892
(2S)-N-(2,5-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999876
1-(3,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 60604515
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51923778
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51923777
N-(3,5-difluorophenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18128376
(2R)-N-(cyclopentylcarbamoyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8999954
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 39967437
N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826838
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18145208
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420900

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55392737) is N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(C)Cn1c(SC(C)C(=O)NC(C)c2ccc(F)cc2)nnc1N1CCOCC1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is SZKRRDSLCGEPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O2S/c1-14(2)13-27-20(26-9-11-29-12-10-26)24-25-21(27)30-16(4)19(28)23-15(3)17-5-7-18(22)8-6-17/h5-8,14-16H,9-13H2,1-4H3,(H,23,28).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 435.57 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55392737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).