3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide

C16H24N2O4S — CID 109025229

IUPAC3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccccc1CCNC(=O)CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O4S/c1-22-15-5-3-2-4-13(15)6-9-18-16(19)7-10-17-14-8-11-23(20,21)12-14/h2-5,14,17H,6-12H2,1H3,(H,18,19)
InChIKeyYXYZAKXBXJTVIS-UHFFFAOYSA-N
MW340.44 g/mol
LogP0.52
Rot. Bonds8

About 3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide

3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide (PubChem CID 109025229) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
PubChem CID109025229
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccccc1CCNC(=O)CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O4S/c1-22-15-5-3-2-4-13(15)6-9-18-16(19)7-10-17-14-8-11-23(20,21)12-14/h2-5,14,17H,6-12H2,1H3,(H,18,19)
InChIKeyYXYZAKXBXJTVIS-UHFFFAOYSA-N
XLogP0.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520
ethyl 4-[[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109025237
N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964259
5-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109236584
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351226
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871037
3-cyclopentyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 78779689
N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 17427984
4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861482
N-[4-[2-(2-methoxyphenyl)ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 39930096
trans-(1S,2S)-N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94164156
1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976171

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide (CID 109025229) is 3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide is COc1ccccc1CCNC(=O)CCNC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
The InChIKey is YXYZAKXBXJTVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-22-15-5-3-2-4-13(15)6-9-18-16(19)7-10-17-14-8-11-23(20,21)12-14/h2-5,14,17H,6-12H2,1H3,(H,18,19).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide has a molecular weight of 340.44 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 109025229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).