1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide

C20H21N5O3S — CID 126939702

IUPAC1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide
SMILESCn1nc(C(=O)NC2COCC2n2nc3c(cc2=O)CSCC3)c2ccccc21
InChIInChI=1S/C20H21N5O3S/c1-24-16-5-3-2-4-13(16)19(23-24)20(27)21-15-9-28-10-17(15)25-18(26)8-12-11-29-7-6-14(12)22-25/h2-5,8,15,17H,6-7,9-11H2,1H3,(H,21,27)
InChIKeyYOFCYKAHGNQTIC-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.29
Rot. Bonds3

About 1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide

1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide (PubChem CID 126939702) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide
PubChem CID126939702
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide
SMILESCn1nc(C(=O)NC2COCC2n2nc3c(cc2=O)CSCC3)c2ccccc21
InChIInChI=1S/C20H21N5O3S/c1-24-16-5-3-2-4-13(16)19(23-24)20(27)21-15-9-28-10-17(15)25-18(26)8-12-11-29-7-6-14(12)22-25/h2-5,8,15,17H,6-7,9-11H2,1H3,(H,21,27)
InChIKeyYOFCYKAHGNQTIC-UHFFFAOYSA-N
XLogP1.29
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide (CID 126939702) is 1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide is Cn1nc(C(=O)NC2COCC2n2nc3c(cc2=O)CSCC3)c2ccccc21.
What is the InChIKey of 1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide?
The InChIKey is YOFCYKAHGNQTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-24-16-5-3-2-4-13(16)19(23-24)20(27)21-15-9-28-10-17(15)25-18(26)8-12-11-29-7-6-14(12)22-25/h2-5,8,15,17H,6-7,9-11H2,1H3,(H,21,27).
What are the key properties of 1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide?
1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)oxolan-3-yl]indazole-3-carboxamide is sourced from PubChem (CID 126939702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).