1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C24H22N2O4S — CID 67120691

IUPAC1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOCSc1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C24H22N2O4S/c1-28-15-31-18-8-5-16(6-9-18)19-3-2-4-22(25-19)26-23(27)24(11-12-24)17-7-10-20-21(13-17)30-14-29-20/h2-10,13H,11-12,14-15H2,1H3,(H,25,26,27)
InChIKeyIMUBUPGVYMCHDW-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.84
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 67120691) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID67120691
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOCSc1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C24H22N2O4S/c1-28-15-31-18-8-5-16(6-9-18)19-3-2-4-22(25-19)26-23(27)24(11-12-24)17-7-10-20-21(13-17)30-14-29-20/h2-10,13H,11-12,14-15H2,1H3,(H,25,26,27)
InChIKeyIMUBUPGVYMCHDW-UHFFFAOYSA-N
XLogP4.84
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159897918
1-(1,3-benzodioxol-5-yl)-N-[6-(4-piperidin-1-ylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16679324
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 16678520
1-(1,3-benzodioxol-5-yl)-N-[6-(3-propan-2-yloxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159418903
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159806285
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159945345
1-(1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166167
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxyethylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 160965327
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166210
(2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide
CID 163876937
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2R)-1-hydroxypentan-2-yl]sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59344860
1-(1,3-benzodioxol-5-yl)-N-[6-[3-(methanesulfonamido)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159772286

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 67120691) is 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is COCSc1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is IMUBUPGVYMCHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-28-15-31-18-8-5-16(6-9-18)19-3-2-4-22(25-19)26-23(27)24(11-12-24)17-7-10-20-21(13-17)30-14-29-20/h2-10,13H,11-12,14-15H2,1H3,(H,25,26,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[6-[4-(methoxymethylsulfanyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 67120691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).