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

C21H23N5O2S2 — CID 126915189

IUPAC2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=C(c1nc2ccccc2s1)N1CCN(CCn2nc3c(cc2=O)CSCC3)CC1
InChIInChI=1S/C21H23N5O2S2/c27-19-13-15-14-29-12-5-16(15)23-26(19)11-8-24-6-9-25(10-7-24)21(28)20-22-17-3-1-2-4-18(17)30-20/h1-4,13H,5-12,14H2
InChIKeyFOXDNQPSHLXGFY-UHFFFAOYSA-N
MW441.58 g/mol
LogP2.10
Rot. Bonds4

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

2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126915189) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126915189
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=C(c1nc2ccccc2s1)N1CCN(CCn2nc3c(cc2=O)CSCC3)CC1
InChIInChI=1S/C21H23N5O2S2/c27-19-13-15-14-29-12-5-16(15)23-26(19)11-8-24-6-9-25(10-7-24)21(28)20-22-17-3-1-2-4-18(17)30-20/h1-4,13H,5-12,14H2
InChIKeyFOXDNQPSHLXGFY-UHFFFAOYSA-N
XLogP2.10
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915217
2-[2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915185
2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862679
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916069
2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915203
4-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 126915209
2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915325
2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915434
1,3-benzothiazol-2-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone;hydrochloride
CID 71783267
2-[2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915439
3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944715
2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915251

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126915189) is 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=C(c1nc2ccccc2s1)N1CCN(CCn2nc3c(cc2=O)CSCC3)CC1.
What is the InChIKey of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is FOXDNQPSHLXGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c27-19-13-15-14-29-12-5-16(15)23-26(19)11-8-24-6-9-25(10-7-24)21(28)20-22-17-3-1-2-4-18(17)30-20/h1-4,13H,5-12,14H2.
What are the key properties of 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 441.58 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126915189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).