1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C23H27N3O3S — CID 15411490

IUPAC1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H27N3O3S/c1-17(27)18-8-9-20(21(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)23-19-6-3-4-7-22(19)30-24-23/h3-4,6-9,16H,5,10-15H2,1-2H3
InChIKeyMPGUWMJIJJRPPG-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.10
Rot. Bonds8

About 1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 15411490) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID15411490
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H27N3O3S/c1-17(27)18-8-9-20(21(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)23-19-6-3-4-7-22(19)30-24-23/h3-4,6-9,16H,5,10-15H2,1-2H3
InChIKeyMPGUWMJIJJRPPG-UHFFFAOYSA-N
XLogP4.10
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 9867991
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CID 135339852
CID 135339852
CID 137636836
CID 137636836
CID 137639065
CID 137639065
CID 172453441
CID 172453441
CID 172455295
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CID 172463174
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CID 16649042
CID 16649042

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 15411490) is 1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is MPGUWMJIJJRPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-17(27)18-8-9-20(21(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)23-19-6-3-4-7-22(19)30-24-23/h3-4,6-9,16H,5,10-15H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 425.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 15411490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).