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

C18H23FN6O3S — CID 46826292

IUPACN-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)NC(N)=O
InChIInChI=1S/C18H23FN6O3S/c1-12(16(26)21-17(20)27)29-18-23-22-15(13-2-4-14(19)5-3-13)25(18)7-6-24-8-10-28-11-9-24/h2-5,12H,6-11H2,1H3,(H3,20,21,26,27)
InChIKeyRTXBJUIRNZYBIJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.09
Rot. Bonds7

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

N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46826292) has the molecular formula C18H23FN6O3S and a molecular weight of 422.49 g/mol. Its IUPAC name is N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46826292
Molecular FormulaC18H23FN6O3S
Molecular Weight422.49 g/mol
Exact Mass422.15
IUPAC NameN-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)NC(N)=O
InChIInChI=1S/C18H23FN6O3S/c1-12(16(26)21-17(20)27)29-18-23-22-15(13-2-4-14(19)5-3-13)25(18)7-6-24-8-10-28-11-9-24/h2-5,12H,6-11H2,1H3,(H3,20,21,26,27)
InChIKeyRTXBJUIRNZYBIJ-UHFFFAOYSA-N
XLogP1.09
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51209945
N-ethyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78811891
N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8906303
(2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8906356
N-[2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 55393375
(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2125167
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55393423
(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7146312
4-[2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]ethyl]morpholine
CID 8906278
(2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 2078607
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2459970
(2R)-N-carbamoyl-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7758042

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46826292) is N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RTXBJUIRNZYBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O3S/c1-12(16(26)21-17(20)27)29-18-23-22-15(13-2-4-14(19)5-3-13)25(18)7-6-24-8-10-28-11-9-24/h2-5,12H,6-11H2,1H3,(H3,20,21,26,27).
What are the key properties of N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 422.49 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46826292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).