N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide

C15H19N3O3S — CID 109003480

IUPACN-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cccc(C#N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19N3O3S/c1-2-18(14-6-7-22(20,21)11-14)10-15(19)17-13-5-3-4-12(8-13)9-16/h3-5,8,14H,2,6-7,10-11H2,1H3,(H,17,19)
InChIKeyTYUBKXJCQIOTRO-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.01
Rot. Bonds5

About N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide

N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide (PubChem CID 109003480) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
PubChem CID109003480
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cccc(C#N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19N3O3S/c1-2-18(14-6-7-22(20,21)11-14)10-15(19)17-13-5-3-4-12(8-13)9-16/h3-5,8,14H,2,6-7,10-11H2,1H3,(H,17,19)
InChIKeyTYUBKXJCQIOTRO-UHFFFAOYSA-N
XLogP1.01
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-2-[ethyl(pyrrolidin-3-yl)amino]acetamide
CID 63299902
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
N-(3-cyanophenyl)-4-[cyclopropyl(ethyl)amino]butanamide
CID 43264179
3-[[2-(3-cyanoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 60839707
methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028775
4-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 109215782
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331459
3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112897642
6-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373001
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-acetylphenyl)acetamide
CID 113165079
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996895
2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109310146

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide (CID 109003480) is N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide is CCN(CC(=O)Nc1cccc(C#N)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide?
The InChIKey is TYUBKXJCQIOTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-18(14-6-7-22(20,21)11-14)10-15(19)17-13-5-3-4-12(8-13)9-16/h3-5,8,14H,2,6-7,10-11H2,1H3,(H,17,19).
What are the key properties of N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide?
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide has a molecular weight of 321.40 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide is sourced from PubChem (CID 109003480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).