(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H22N4O4S — CID 41008732

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O4S/c1-3-25-19(12-27-16-7-5-4-6-8-16)23-24-21(25)30-14(2)20(26)22-15-9-10-17-18(11-15)29-13-28-17/h4-11,14H,3,12-13H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyFHYMYLFXTLQBSI-AWEZNQCLSA-N
MW426.50 g/mol
LogP3.72
Rot. Bonds8

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41008732) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41008732
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N4O4S/c1-3-25-19(12-27-16-7-5-4-6-8-16)23-24-21(25)30-14(2)20(26)22-15-9-10-17-18(11-15)29-13-28-17/h4-11,14H,3,12-13H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyFHYMYLFXTLQBSI-AWEZNQCLSA-N
XLogP3.72
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008759
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008741
N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969171
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008580
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008663
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008670
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42969214
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723972
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339450
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339451

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41008732) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FHYMYLFXTLQBSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-25-19(12-27-16-7-5-4-6-8-16)23-24-21(25)30-14(2)20(26)22-15-9-10-17-18(11-15)29-13-28-17/h4-11,14H,3,12-13H2,1-2H3,(H,22,26)/t14-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 426.50 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41008732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).