N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide

C18H26N2O7S — CID 46463707

IUPACN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide
SMILESCOc1cc(CCC(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C18H26N2O7S/c1-25-14-8-12(9-15(26-2)18(14)27-3)4-5-16(21)19-20-17(22)10-13-6-7-28(23,24)11-13/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyGNNDAKKRVPEDRB-UHFFFAOYSA-N
MW414.48 g/mol
LogP0.62
Rot. Bonds8

About N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide

N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide (PubChem CID 46463707) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide
PubChem CID46463707
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide
SMILESCOc1cc(CCC(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C18H26N2O7S/c1-25-14-8-12(9-15(26-2)18(14)27-3)4-5-16(21)19-20-17(22)10-13-6-7-28(23,24)11-13/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyGNNDAKKRVPEDRB-UHFFFAOYSA-N
XLogP0.62
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethoxyphenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]propanehydrazide
CID 46463274
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide
CID 8938735
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide
CID 8939011
4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide
CID 8938936
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 119456262
N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 61239465
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 105127199
N-(2-methylpiperidin-4-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 120602634
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736101

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide?
The IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide (CID 46463707) is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide.
What is the SMILES notation for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide?
The canonical SMILES for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide is COc1cc(CCC(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide?
The InChIKey is GNNDAKKRVPEDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-25-14-8-12(9-15(26-2)18(14)27-3)4-5-16(21)19-20-17(22)10-13-6-7-28(23,24)11-13/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide?
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide has a molecular weight of 414.48 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide is sourced from PubChem (CID 46463707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).