N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide

C18H25N3O5S — CID 46595521

IUPACN-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
SMILESCOc1ccc(CN(CC(=O)NC(=O)NC2CC2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25N3O5S/c1-26-16-6-2-13(3-7-16)10-21(15-8-9-27(24,25)12-15)11-17(22)20-18(23)19-14-4-5-14/h2-3,6-7,14-15H,4-5,8-12H2,1H3,(H2,19,20,22,23)
InChIKeyKIELZWVZNKDHDK-UHFFFAOYSA-N
MW395.48 g/mol
LogP0.67
Rot. Bonds7

About N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide

N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide (PubChem CID 46595521) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
PubChem CID46595521
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC NameN-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
SMILESCOc1ccc(CN(CC(=O)NC(=O)NC2CC2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25N3O5S/c1-26-16-6-2-13(3-7-16)10-21(15-8-9-27(24,25)12-15)11-17(22)20-18(23)19-14-4-5-14/h2-3,6-7,14-15H,4-5,8-12H2,1H3,(H2,19,20,22,23)
InChIKeyKIELZWVZNKDHDK-UHFFFAOYSA-N
XLogP0.67
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 51260857
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 46595628
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55446333
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 60504834
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone
CID 35030324
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113164980

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide (CID 46595521) is N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide is COc1ccc(CN(CC(=O)NC(=O)NC2CC2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide?
The InChIKey is KIELZWVZNKDHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-26-16-6-2-13(3-7-16)10-21(15-8-9-27(24,25)12-15)11-17(22)20-18(23)19-14-4-5-14/h2-3,6-7,14-15H,4-5,8-12H2,1H3,(H2,19,20,22,23).
What are the key properties of N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide?
N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide has a molecular weight of 395.48 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide is sourced from PubChem (CID 46595521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).