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

C21H23N5O2S — CID 126925318

IUPAC2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1nc2ccc(C(=O)N3CCCC3Cn3nc4c(cc3=O)CSCC4)cc2[nH]1
InChIInChI=1S/C21H23N5O2S/c1-13-22-18-5-4-14(9-19(18)23-13)21(28)25-7-2-3-16(25)11-26-20(27)10-15-12-29-8-6-17(15)24-26/h4-5,9-10,16H,2-3,6-8,11-12H2,1H3,(H,22,23)
InChIKeyPDEFIOBMJOEOIE-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.52
Rot. Bonds3

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

2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126925318) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126925318
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1nc2ccc(C(=O)N3CCCC3Cn3nc4c(cc3=O)CSCC4)cc2[nH]1
InChIInChI=1S/C21H23N5O2S/c1-13-22-18-5-4-14(9-19(18)23-13)21(28)25-7-2-3-16(25)11-26-20(27)10-15-12-29-8-6-17(15)24-26/h4-5,9-10,16H,2-3,6-8,11-12H2,1H3,(H,22,23)
InChIKeyPDEFIOBMJOEOIE-UHFFFAOYSA-N
XLogP2.52
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-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)azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126928982
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
2-[[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925271
2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925314
2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925353
2-[(1-methylpyrrolidin-2-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925583
2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925591
2-[(1-cyclopentylpyrrolidin-2-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925370
2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925365
2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925488
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 67223557
3H-benzimidazol-5-yl-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95607686

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-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)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126925318) is 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-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)pyrrolidin-2-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)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is Cc1nc2ccc(C(=O)N3CCCC3Cn3nc4c(cc3=O)CSCC4)cc2[nH]1.
What is the InChIKey of 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is PDEFIOBMJOEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13-22-18-5-4-14(9-19(18)23-13)21(28)25-7-2-3-16(25)11-26-20(27)10-15-12-29-8-6-17(15)24-26/h4-5,9-10,16H,2-3,6-8,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 409.52 g/mol, XLogP of 2.52, 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)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).