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

C21H22N4O5S — CID 41002996

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-12(20(26)22-14-6-8-16-18(10-14)30-11-29-16)31-21-24-23-19(25(21)2)13-5-7-15(27-3)17(9-13)28-4/h5-10,12H,11H2,1-4H3,(H,22,26)/t12-/m1/s1
InChIKeyBFVXUJUHZSDFQM-GFCCVEGCSA-N
MW442.50 g/mol
LogP3.35
Rot. Bonds7

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

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41002996) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41002996
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-12(20(26)22-14-6-8-16-18(10-14)30-11-29-16)31-21-24-23-19(25(21)2)13-5-7-15(27-3)17(9-13)28-4/h5-10,12H,11H2,1-4H3,(H,22,26)/t12-/m1/s1
InChIKeyBFVXUJUHZSDFQM-GFCCVEGCSA-N
XLogP3.35
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426837
(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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41084428
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2439020
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 6500865
(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
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723222
(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 (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41002996) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2C)cc1OC.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is BFVXUJUHZSDFQM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-12(20(26)22-14-6-8-16-18(10-14)30-11-29-16)31-21-24-23-19(25(21)2)13-5-7-15(27-3)17(9-13)28-4/h5-10,12H,11H2,1-4H3,(H,22,26)/t12-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 442.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41002996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).