1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C25H26N2O6S — CID 88927642

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCCOOCc1nc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)sc1Cc1ccccc1OC
InChIInChI=1S/C25H26N2O6S/c1-3-32-33-14-18-22(12-16-6-4-5-7-19(16)29-2)34-24(26-18)27-23(28)25(10-11-25)17-8-9-20-21(13-17)31-15-30-20/h4-9,13H,3,10-12,14-15H2,1-2H3,(H,26,27,28)
InChIKeyTYHCAYODLBGINI-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.61
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 88927642) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID88927642
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCCOOCc1nc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)sc1Cc1ccccc1OC
InChIInChI=1S/C25H26N2O6S/c1-3-32-33-14-18-22(12-16-6-4-5-7-19(16)29-2)34-24(26-18)27-23(28)25(10-11-25)17-8-9-20-21(13-17)31-15-30-20/h4-9,13H,3,10-12,14-15H2,1-2H3,(H,26,27,28)
InChIKeyTYHCAYODLBGINI-UHFFFAOYSA-N
XLogP4.61
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 140500368
N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 88927667
1-(1,3-benzodioxol-5-yl)-N-[5-(2,5-dimethoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 162643306
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;ethyl 2-amino-4-propyl-1,3-thiazole-5-carboxylate;ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-propyl-1,3-thiazole-5-carboxylate;methane
CID 162017781
1-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 58609876
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 87353045
N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 11581668
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-phenylphenyl)cyclopropane-1-carboxamide
CID 59206321
1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine
CID 143412380
1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 59765220
1-(4-methoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 11683549
N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 158070320

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 88927642) is 1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CCOOCc1nc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)sc1Cc1ccccc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is TYHCAYODLBGINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-3-32-33-14-18-22(12-16-6-4-5-7-19(16)29-2)34-24(26-18)27-23(28)25(10-11-25)17-8-9-20-21(13-17)31-15-30-20/h4-9,13H,3,10-12,14-15H2,1-2H3,(H,26,27,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-(ethylperoxymethyl)-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 88927642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).