5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide

C18H18N4O3S — CID 109237393

IUPAC5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1cncc(Nc2ccc(C#N)cc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18N4O3S/c1-22(17-6-7-26(24,25)12-17)18(23)14-8-16(11-20-10-14)21-15-4-2-13(9-19)3-5-15/h2-5,8,10-11,17,21H,6-7,12H2,1H3
InChIKeyPBEGHUHNQDKUAC-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.96
Rot. Bonds4

About 5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide

5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide (PubChem CID 109237393) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
PubChem CID109237393
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1cncc(Nc2ccc(C#N)cc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18N4O3S/c1-22(17-6-7-26(24,25)12-17)18(23)14-8-16(11-20-10-14)21-15-4-2-13(9-19)3-5-15/h2-5,8,10-11,17,21H,6-7,12H2,1H3
InChIKeyPBEGHUHNQDKUAC-UHFFFAOYSA-N
XLogP1.96
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109237368
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109237364
3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide
CID 109106531
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109106538
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261053
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352716
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylpyrimidine-4-carboxamide
CID 109373002
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230266
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102873
5-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109237342

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide (CID 109237393) is 5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide is CN(C(=O)c1cncc(Nc2ccc(C#N)cc2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The InChIKey is PBEGHUHNQDKUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-22(17-6-7-26(24,25)12-17)18(23)14-8-16(11-20-10-14)21-15-4-2-13(9-19)3-5-15/h2-5,8,10-11,17,21H,6-7,12H2,1H3.
What are the key properties of 5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 109237393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).