N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide

C14H22N4O3S — CID 109111581

IUPACN-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
SMILESCCC(C)NC(=O)c1ccc(N(C)C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C14H22N4O3S/c1-4-10(2)15-14(19)12-5-6-13(17-16-12)18(3)11-7-8-22(20,21)9-11/h5-6,10-11H,4,7-9H2,1-3H3,(H,15,19)
InChIKeyAVDREXXUYIDUJF-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.63
Rot. Bonds5

About N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide

N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide (PubChem CID 109111581) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
PubChem CID109111581
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
SMILESCCC(C)NC(=O)c1ccc(N(C)C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C14H22N4O3S/c1-4-10(2)15-14(19)12-5-6-13(17-16-12)18(3)11-7-8-22(20,21)9-11/h5-6,10-11H,4,7-9H2,1-3H3,(H,15,19)
InChIKeyAVDREXXUYIDUJF-UHFFFAOYSA-N
XLogP0.63
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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]-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 109111199
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-4-carboxamide
CID 109362544
6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
CID 54919450
N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122927
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110428
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-(2-ethyl-6-methylphenyl)pyridazine-3-carboxamide
CID 109122952
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109120269
1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea
CID 113043036
N-(3,4-difluorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122985
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113352

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide?
The IUPAC name of N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide (CID 109111581) is N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide?
The canonical SMILES for N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide is CCC(C)NC(=O)c1ccc(N(C)C2CCS(=O)(=O)C2)nn1.
What is the InChIKey of N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide?
The InChIKey is AVDREXXUYIDUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-4-10(2)15-14(19)12-5-6-13(17-16-12)18(3)11-7-8-22(20,21)9-11/h5-6,10-11H,4,7-9H2,1-3H3,(H,15,19).
What are the key properties of N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide?
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 109111581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).