(2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H24FN5O4S — CID 41152680

IUPAC(2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1F
InChIInChI=1S/C22H24FN5O4S/c1-4-24-21(30)25-20(29)14(2)33-22-27-26-19(28(22)18-8-6-5-7-17(18)23)13-32-16-11-9-15(31-3)10-12-16/h5-12,14H,4,13H2,1-3H3,(H2,24,25,29,30)/t14-/m1/s1
InChIKeyDSFYLDGGTIWHIG-CQSZACIVSA-N
MW473.53 g/mol
LogP3.32
Rot. Bonds9

About (2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41152680) has the molecular formula C22H24FN5O4S and a molecular weight of 473.53 g/mol. Its IUPAC name is (2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41152680
Molecular FormulaC22H24FN5O4S
Molecular Weight473.53 g/mol
Exact Mass473.15
IUPAC Name(2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1F
InChIInChI=1S/C22H24FN5O4S/c1-4-24-21(30)25-20(29)14(2)33-22-27-26-19(28(22)18-8-6-5-7-17(18)23)13-32-16-11-9-15(31-3)10-12-16/h5-12,14H,4,13H2,1-3H3,(H2,24,25,29,30)/t14-/m1/s1
InChIKeyDSFYLDGGTIWHIG-CQSZACIVSA-N
XLogP3.32
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16504302
(2S)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2609563
(2R)-N-carbamoyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2679741
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 7149688
(2S)-N-(ethylcarbamoyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2650482
(2R)-N-(ethylcarbamoyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2529103
N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16504285
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16504326
2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40812034
tert-butyl 2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42966776
N-cyclopropyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2609567
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16506218

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41152680) is (2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1F.
What is the InChIKey of (2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is DSFYLDGGTIWHIG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24FN5O4S/c1-4-24-21(30)25-20(29)14(2)33-22-27-26-19(28(22)18-8-6-5-7-17(18)23)13-32-16-11-9-15(31-3)10-12-16/h5-12,14H,4,13H2,1-3H3,(H2,24,25,29,30)/t14-/m1/s1.
What are the key properties of (2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 473.53 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(ethylcarbamoyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41152680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).