3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide

C20H23N5O2S2 — CID 166601704

IUPAC3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide
SMILESCc1ccc2sc(N3CCN(c4cc5c(nn4)CCS(=O)(=O)C5)CC3)nc2c1C
InChIInChI=1S/C20H23N5O2S2/c1-13-3-4-17-19(14(13)2)21-20(28-17)25-8-6-24(7-9-25)18-11-15-12-29(26,27)10-5-16(15)22-23-18/h3-4,11H,5-10,12H2,1-2H3
InChIKeyBMOGVOGSPWEUBT-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.50
Rot. Bonds2

About 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide

3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide (PubChem CID 166601704) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide.

Molecular Properties

Compound Name3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide
PubChem CID166601704
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide
SMILESCc1ccc2sc(N3CCN(c4cc5c(nn4)CCS(=O)(=O)C5)CC3)nc2c1C
InChIInChI=1S/C20H23N5O2S2/c1-13-3-4-17-19(14(13)2)21-20(28-17)25-8-6-24(7-9-25)18-11-15-12-29(26,27)10-5-16(15)22-23-18/h3-4,11H,5-10,12H2,1-2H3
InChIKeyBMOGVOGSPWEUBT-UHFFFAOYSA-N
XLogP2.50
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
The IUPAC name of 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide (CID 166601704) is 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide.
What is the SMILES notation for 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
The canonical SMILES for 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide is Cc1ccc2sc(N3CCN(c4cc5c(nn4)CCS(=O)(=O)C5)CC3)nc2c1C.
What is the InChIKey of 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
The InChIKey is BMOGVOGSPWEUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-13-3-4-17-19(14(13)2)21-20(28-17)25-8-6-24(7-9-25)18-11-15-12-29(26,27)10-5-16(15)22-23-18/h3-4,11H,5-10,12H2,1-2H3.
What are the key properties of 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide has a molecular weight of 429.57 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide is sourced from PubChem (CID 166601704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).