N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide

C14H22N4O3S — CID 109122927

IUPACN-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
SMILESCN(c1ccc(C(=O)NC(C)(C)C)nn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c1-14(2,3)15-13(19)11-5-6-12(17-16-11)18(4)10-7-8-22(20,21)9-10/h5-6,10H,7-9H2,1-4H3,(H,15,19)
InChIKeyMVPQYFQDOZYNAT-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.63
Rot. Bonds3

About N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide

N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide (PubChem CID 109122927) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
PubChem CID109122927
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
SMILESCN(c1ccc(C(=O)NC(C)(C)C)nn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c1-14(2,3)15-13(19)11-5-6-12(17-16-11)18(4)10-7-8-22(20,21)9-10/h5-6,10H,7-9H2,1-4H3,(H,15,19)
InChIKeyMVPQYFQDOZYNAT-UHFFFAOYSA-N
XLogP0.63
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
CID 54919450
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 109111199
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109122939
N-(4-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122960
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110428
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109111581
N-(3,4-difluorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122985
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109120269
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethyl-6-methylphenyl)pyridazine-3-carboxamide
CID 109122952
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113352
1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea
CID 113043036
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 109122933

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide?
The IUPAC name of N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide (CID 109122927) is N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide?
The canonical SMILES for N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide is CN(c1ccc(C(=O)NC(C)(C)C)nn1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide?
The InChIKey is MVPQYFQDOZYNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-14(2,3)15-13(19)11-5-6-12(17-16-11)18(4)10-7-8-22(20,21)9-10/h5-6,10H,7-9H2,1-4H3,(H,15,19).
What are the key properties of N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide?
N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 109122927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).