(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C22H22N4O3S — CID 2518100

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O3S/c1-14(21(27)23-17-9-10-18-19(11-17)29-13-28-18)30-22-25-24-20(16-7-8-16)26(22)12-15-5-3-2-4-6-15/h2-6,9-11,14,16H,7-8,12-13H2,1H3,(H,23,27)/t14-/m1/s1
InChIKeyYZTLJOWUOAXVDB-CQSZACIVSA-N
MW422.51 g/mol
LogP4.05
Rot. Bonds7

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2518100) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2518100
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O3S/c1-14(21(27)23-17-9-10-18-19(11-17)29-13-28-18)30-22-25-24-20(16-7-8-16)26(22)12-15-5-3-2-4-6-15/h2-6,9-11,14,16H,7-8,12-13H2,1H3,(H,23,27)/t14-/m1/s1
InChIKeyYZTLJOWUOAXVDB-CQSZACIVSA-N
XLogP4.05
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426836
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426837
(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 25319565
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7988969
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7442738
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41291435
(2S)-N-(4-acetylphenyl)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2435307
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 6485523
N'-[(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8950295
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723984

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2518100) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is YZTLJOWUOAXVDB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14(21(27)23-17-9-10-18-19(11-17)29-13-28-18)30-22-25-24-20(16-7-8-16)26(22)12-15-5-3-2-4-6-15/h2-6,9-11,14,16H,7-8,12-13H2,1H3,(H,23,27)/t14-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 422.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2518100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).