(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide

C22H22N4O4S — CID 41003021

IUPAC(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O4S/c1-4-11-26-20(15-5-10-18-19(12-15)30-13-29-18)24-25-22(26)31-14(2)21(27)23-16-6-8-17(28-3)9-7-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,23,27)/t14-/m0/s1
InChIKeyCWWFKHCYOVEPFK-AWEZNQCLSA-N
MW438.51 g/mol
LogP3.99
Rot. Bonds8

About (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide

(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 41003021) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
PubChem CID41003021
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O4S/c1-4-11-26-20(15-5-10-18-19(12-15)30-13-29-18)24-25-22(26)31-14(2)21(27)23-16-6-8-17(28-3)9-7-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,23,27)/t14-/m0/s1
InChIKeyCWWFKHCYOVEPFK-AWEZNQCLSA-N
XLogP3.99
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 6500865
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 6500867
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 6485523
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782487
(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 41155960
(2S)-N-(3-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934856
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2927029
N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234611
(2R)-N-(3-cyanophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7813784
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46670541
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456132
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (CID 41003021) is (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is CWWFKHCYOVEPFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-4-11-26-20(15-5-10-18-19(12-15)30-13-29-18)24-25-22(26)31-14(2)21(27)23-16-6-8-17(28-3)9-7-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,23,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 438.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 41003021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).