N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide

C21H25N3O5S — CID 55849999

IUPACN-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide
SMILESCN(CC(=O)Nc1cccc(Oc2ccccc2)c1)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N3O5S/c1-24(14-21(26)23-17-10-11-30(27,28)15-17)13-20(25)22-16-6-5-9-19(12-16)29-18-7-3-2-4-8-18/h2-9,12,17H,10-11,13-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyCULIFBUXAWZPFB-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.65
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide (PubChem CID 55849999) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide
PubChem CID55849999
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide
SMILESCN(CC(=O)Nc1cccc(Oc2ccccc2)c1)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N3O5S/c1-24(14-21(26)23-17-10-11-30(27,28)15-17)13-20(25)22-16-6-5-9-19(12-16)29-18-7-3-2-4-8-18/h2-9,12,17H,10-11,13-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyCULIFBUXAWZPFB-UHFFFAOYSA-N
XLogP1.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide with MolForge

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Related Compounds

2-(3-acetamidophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18870054
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
N-cycloheptyl-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]acetamide
CID 26624583
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 27123734
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
2-anilino-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide
CID 119681738
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51170978
2-[benzhydryl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 27071721
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 60507065
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-phenoxybenzamide
CID 51417817
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 124835337

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide (CID 55849999) is N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide is CN(CC(=O)Nc1cccc(Oc2ccccc2)c1)CC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide?
The InChIKey is CULIFBUXAWZPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-24(14-21(26)23-17-10-11-30(27,28)15-17)13-20(25)22-16-6-5-9-19(12-16)29-18-7-3-2-4-8-18/h2-9,12,17H,10-11,13-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide has a molecular weight of 431.51 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide is sourced from PubChem (CID 55849999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).