6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide

C18H22N4O4S — CID 109123679

IUPAC6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide
SMILESCCN(c1ccc(C(=O)Nc2cccc(OC)c2)nn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c1-3-22(14-9-10-27(24,25)12-14)17-8-7-16(20-21-17)18(23)19-13-5-4-6-15(11-13)26-2/h4-8,11,14H,3,9-10,12H2,1-2H3,(H,19,23)
InChIKeyPTHOJXXZKDRHSJ-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.75
Rot. Bonds6

About 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide

6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide (PubChem CID 109123679) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide
PubChem CID109123679
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide
SMILESCCN(c1ccc(C(=O)Nc2cccc(OC)c2)nn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c1-3-22(14-9-10-27(24,25)12-14)17-8-7-16(20-21-17)18(23)19-13-5-4-6-15(11-13)26-2/h4-8,11,14H,3,9-10,12H2,1-2H3,(H,19,23)
InChIKeyPTHOJXXZKDRHSJ-UHFFFAOYSA-N
XLogP1.75
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridazine-3-carboxamide
CID 109123676
N-(2,6-difluorophenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridazine-3-carboxamide
CID 109123686
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109193321
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(2-fluorophenyl)methyl]pyridazine-3-carboxamide
CID 109119315
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-2-methoxybenzamide
CID 113014130
N-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]-3-methoxybenzamide
CID 113029197
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109215799
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109310102
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109331910

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide (CID 109123679) is 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide is CCN(c1ccc(C(=O)Nc2cccc(OC)c2)nn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide?
The InChIKey is PTHOJXXZKDRHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-22(14-9-10-27(24,25)12-14)17-8-7-16(20-21-17)18(23)19-13-5-4-6-15(11-13)26-2/h4-8,11,14H,3,9-10,12H2,1-2H3,(H,19,23).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide?
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxyphenyl)pyridazine-3-carboxamide is sourced from PubChem (CID 109123679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).