3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one

C18H21N5O2S — CID 171690635

IUPAC3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one
SMILESCCOc1cccc2sc(N3CCCN(c4ccc(=O)[nH]n4)CC3)nc12
InChIInChI=1S/C18H21N5O2S/c1-2-25-13-5-3-6-14-17(13)19-18(26-14)23-10-4-9-22(11-12-23)15-7-8-16(24)21-20-15/h3,5-8H,2,4,9-12H2,1H3,(H,21,24)
InChIKeyHNUIUIZWMMHDSD-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.49
Rot. Bonds4

About 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one

3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one (PubChem CID 171690635) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one
PubChem CID171690635
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one
SMILESCCOc1cccc2sc(N3CCCN(c4ccc(=O)[nH]n4)CC3)nc12
InChIInChI=1S/C18H21N5O2S/c1-2-25-13-5-3-6-14-17(13)19-18(26-14)23-10-4-9-22(11-12-23)15-7-8-16(24)21-20-15/h3,5-8H,2,4,9-12H2,1H3,(H,21,24)
InChIKeyHNUIUIZWMMHDSD-UHFFFAOYSA-N
XLogP2.49
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one with MolForge

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Related Compounds

5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997624
2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
CID 16936927
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941368
[1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanol
CID 154575671
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081648
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-ol
CID 171324124
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941369
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941357
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 41116220
4-ethoxy-2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 166601701

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one (CID 171690635) is 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one is CCOc1cccc2sc(N3CCCN(c4ccc(=O)[nH]n4)CC3)nc12.
What is the InChIKey of 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The InChIKey is HNUIUIZWMMHDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-2-25-13-5-3-6-14-17(13)19-18(26-14)23-10-4-9-22(11-12-23)15-7-8-16(24)21-20-15/h3,5-8H,2,4,9-12H2,1H3,(H,21,24).
What are the key properties of 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one has a molecular weight of 371.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171690635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).