2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C20H21N5O2S — CID 126928982

IUPAC2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1nc2ccc(C(=O)N3CC(Cn4nc5c(cc4=O)CSCC5)C3)cc2[nH]1
InChIInChI=1S/C20H21N5O2S/c1-12-21-17-3-2-14(6-18(17)22-12)20(27)24-8-13(9-24)10-25-19(26)7-15-11-28-5-4-16(15)23-25/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,21,22)
InChIKeyVCVOXTNWFFYNNK-UHFFFAOYSA-N
MW395.49 g/mol
LogP1.99
Rot. Bonds3

About 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126928982) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126928982
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1nc2ccc(C(=O)N3CC(Cn4nc5c(cc4=O)CSCC5)C3)cc2[nH]1
InChIInChI=1S/C20H21N5O2S/c1-12-21-17-3-2-14(6-18(17)22-12)20(27)24-8-13(9-24)10-25-19(26)7-15-11-28-5-4-16(15)23-25/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,21,22)
InChIKeyVCVOXTNWFFYNNK-UHFFFAOYSA-N
XLogP1.99
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one with MolForge

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Related Compounds

2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925318
2-[[1-(2,1,3-benzothiadiazole-5-carbonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928099
2-[1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 110095906
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
2-[(1-cyclopentylazetidin-3-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126929025
6-methyl-2-[[1-(quinoline-6-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126926956
[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 126891939
2-[2-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915217
2-[[1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925277
1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 110089596
(3R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 125025602
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126928982) is 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is Cc1nc2ccc(C(=O)N3CC(Cn4nc5c(cc4=O)CSCC5)C3)cc2[nH]1.
What is the InChIKey of 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is VCVOXTNWFFYNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-12-21-17-3-2-14(6-18(17)22-12)20(27)24-8-13(9-24)10-25-19(26)7-15-11-28-5-4-16(15)23-25/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 395.49 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126928982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).