2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one

C23H26ClN3O3S — CID 15230560

IUPAC2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C23H26ClN3O3S/c24-17-15-19(22-20(16-17)29-13-14-30-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)31-27/h1-2,5-6,15-16H,3-4,7-14H2
InChIKeyKLBRJCHTSAGTBN-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.09
Rot. Bonds6

About 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one

2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one (PubChem CID 15230560) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one
PubChem CID15230560
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C23H26ClN3O3S/c24-17-15-19(22-20(16-17)29-13-14-30-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)31-27/h1-2,5-6,15-16H,3-4,7-14H2
InChIKeyKLBRJCHTSAGTBN-UHFFFAOYSA-N
XLogP4.09
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one (CID 15230560) is 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1.
What is the InChIKey of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one?
The InChIKey is KLBRJCHTSAGTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c24-17-15-19(22-20(16-17)29-13-14-30-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)31-27/h1-2,5-6,15-16H,3-4,7-14H2.
What are the key properties of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one?
2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one has a molecular weight of 460.00 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 15230560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).