2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one

C19H25N5O3S — CID 126929740

IUPAC2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
SMILESO=c1ccc(-c2ccncc2)nn1CC1CN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C19H25N5O3S/c25-19-6-5-18(17-7-9-20-10-8-17)21-24(19)15-16-13-23(14-16)28(26,27)22-11-3-1-2-4-12-22/h5-10,16H,1-4,11-15H2
InChIKeyRUGWFWADEZYGHZ-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.36
Rot. Bonds5

About 2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one

2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one (PubChem CID 126929740) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
PubChem CID126929740
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
SMILESO=c1ccc(-c2ccncc2)nn1CC1CN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C19H25N5O3S/c25-19-6-5-18(17-7-9-20-10-8-17)21-24(19)15-16-13-23(14-16)28(26,27)22-11-3-1-2-4-12-22/h5-10,16H,1-4,11-15H2
InChIKeyRUGWFWADEZYGHZ-UHFFFAOYSA-N
XLogP1.36
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929655
2-[[1-(1-methylpiperidine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929624
2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863482
2-[[1-(4-methylpyrimidin-2-yl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929734
N-cyclopentyl-3-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]azetidine-1-carboxamide
CID 126929617
2-[[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863466
2-[[1-[2-(1-methylimidazol-2-yl)ethyl]azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929797
2-[[1-(2-hydroxycyclobutyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863759
2-[[1-[(2-methylpyrimidin-5-yl)methyl]azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929767
2-[[1-(4-methyl-1,3-thiazol-2-yl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929900
6-pyridin-4-yl-2-[(1-pyridin-4-ylpyrrolidin-2-yl)methyl]pyridazin-3-one
CID 126926091
2-[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929722

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one (CID 126929740) is 2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one is O=c1ccc(-c2ccncc2)nn1CC1CN(S(=O)(=O)N2CCCCCC2)C1.
What is the InChIKey of 2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The InChIKey is RUGWFWADEZYGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c25-19-6-5-18(17-7-9-20-10-8-17)21-24(19)15-16-13-23(14-16)28(26,27)22-11-3-1-2-4-12-22/h5-10,16H,1-4,11-15H2.
What are the key properties of 2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one has a molecular weight of 403.51 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(azepan-1-ylsulfonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one is sourced from PubChem (CID 126929740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).