2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C16H22N6O3S2 — CID 126915251

IUPAC2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(S(=O)(=O)c3cnc[nH]3)CC1)CCSC2
InChIInChI=1S/C16H22N6O3S2/c23-16-9-13-11-26-8-1-14(13)19-22(16)7-4-20-2-5-21(6-3-20)27(24,25)15-10-17-12-18-15/h9-10,12H,1-8,11H2,(H,17,18)
InChIKeyBLSQGDZZIKTVFN-UHFFFAOYSA-N
MW410.53 g/mol
LogP-0.24
Rot. Bonds5

About 2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126915251) has the molecular formula C16H22N6O3S2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126915251
Molecular FormulaC16H22N6O3S2
Molecular Weight410.53 g/mol
Exact Mass410.12
IUPAC Name2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(S(=O)(=O)c3cnc[nH]3)CC1)CCSC2
InChIInChI=1S/C16H22N6O3S2/c23-16-9-13-11-26-8-1-14(13)19-22(16)7-4-20-2-5-21(6-3-20)27(24,25)15-10-17-12-18-15/h9-10,12H,1-8,11H2,(H,17,18)
InChIKeyBLSQGDZZIKTVFN-UHFFFAOYSA-N
XLogP-0.24
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126915251) is 2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCN(S(=O)(=O)c3cnc[nH]3)CC1)CCSC2.
What is the InChIKey of 2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is BLSQGDZZIKTVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S2/c23-16-9-13-11-26-8-1-14(13)19-22(16)7-4-20-2-5-21(6-3-20)27(24,25)15-10-17-12-18-15/h9-10,12H,1-8,11H2,(H,17,18).
What are the key properties of 2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 410.53 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126915251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).