1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide

C17H22N2O5S — CID 108976171

IUPAC1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1ccccc1CNC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22N2O5S/c1-24-14-5-3-2-4-12(14)10-18-15(20)17(7-8-17)16(21)19-13-6-9-25(22,23)11-13/h2-5,13H,6-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyJIDZEGNMRDAURX-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.39
Rot. Bonds6

About 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide

1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108976171) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
PubChem CID108976171
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1ccccc1CNC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22N2O5S/c1-24-14-5-3-2-4-12(14)10-18-15(20)17(7-8-17)16(21)19-13-6-9-25(22,23)11-13/h2-5,13H,6-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyJIDZEGNMRDAURX-UHFFFAOYSA-N
XLogP0.39
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974923
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976178
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520
N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964259
1-N-[(2-methoxyphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976196
1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95334613
1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108977981
3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025229
1-N-[2-(2-methoxyphenyl)ethyl]-1-N'-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974919
1-N'-(2,4-dimethoxyphenyl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976242
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871037
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide (CID 108976171) is 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide is COc1ccccc1CNC(=O)C1(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is JIDZEGNMRDAURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-24-14-5-3-2-4-12(14)10-18-15(20)17(7-8-17)16(21)19-13-6-9-25(22,23)11-13/h2-5,13H,6-11H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide?
1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 366.44 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).