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

C23H26ClN3O4S — CID 15962968

IUPAC2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1-oxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C23H26ClN3O4S/c24-17-15-19(22-20(16-17)30-13-14-31-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)32(27)29/h1-2,5-6,15-16H,3-4,7-14H2
InChIKeyHCUNKIVKPIIQFV-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.19
Rot. Bonds6

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

2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1-oxo-1,2-benzothiazol-3-one (PubChem CID 15962968) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1-oxo-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-oxo-1,2-benzothiazol-3-one
PubChem CID15962968
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1-oxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C23H26ClN3O4S/c24-17-15-19(22-20(16-17)30-13-14-31-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)32(27)29/h1-2,5-6,15-16H,3-4,7-14H2
InChIKeyHCUNKIVKPIIQFV-UHFFFAOYSA-N
XLogP3.19
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-oxo-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-oxo-1,2-benzothiazol-3-one (CID 15962968) is 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1-oxo-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-oxo-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-oxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)N1CCCCN1CCN(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-oxo-1,2-benzothiazol-3-one?
The InChIKey is HCUNKIVKPIIQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c24-17-15-19(22-20(16-17)30-13-14-31-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)32(27)29/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-oxo-1,2-benzothiazol-3-one?
2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 476.00 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 15962968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).