N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide

C20H25N3O3S — CID 109215809

IUPACN-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
SMILESCCN(c1ccnc(C(=O)Nc2cccc(C)c2C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O3S/c1-4-23(17-9-11-27(25,26)13-17)16-8-10-21-19(12-16)20(24)22-18-7-5-6-14(2)15(18)3/h5-8,10,12,17H,4,9,11,13H2,1-3H3,(H,22,24)
InChIKeyXZOPCTKOUILBGZ-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.96
Rot. Bonds5

About N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide

N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide (PubChem CID 109215809) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
PubChem CID109215809
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
SMILESCCN(c1ccnc(C(=O)Nc2cccc(C)c2C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25N3O3S/c1-4-23(17-9-11-27(25,26)13-17)16-8-10-21-19(12-16)20(24)22-18-7-5-6-14(2)15(18)3/h5-8,10,12,17H,4,9,11,13H2,1-3H3,(H,22,24)
InChIKeyXZOPCTKOUILBGZ-UHFFFAOYSA-N
XLogP2.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 109215813
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109215799
N-(2,6-difluorophenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109215827
N-(2,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352658
N-(4-chloro-2-methylphenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109215100
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-2-N-(2-methylphenyl)pyridine-2,4-dicarboxamide
CID 109088395
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352655
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109310104
N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309142
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109310102
N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide
CID 109173489
1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978598

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide (CID 109215809) is N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide is CCN(c1ccnc(C(=O)Nc2cccc(C)c2C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide?
The InChIKey is XZOPCTKOUILBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-23(17-9-11-27(25,26)13-17)16-8-10-21-19(12-16)20(24)22-18-7-5-6-14(2)15(18)3/h5-8,10,12,17H,4,9,11,13H2,1-3H3,(H,22,24).
What are the key properties of N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide?
N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide is sourced from PubChem (CID 109215809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).