butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate

C17H23N3O2S — CID 78823510

IUPACbutyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3O2S/c1-2-3-12-22-16(21)13-19-8-10-20(11-9-19)17-18-14-6-4-5-7-15(14)23-17/h4-7H,2-3,8-13H2,1H3
InChIKeyRELJBYRWUJTZGZ-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.76
Rot. Bonds6

About butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate

butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate (PubChem CID 78823510) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate
PubChem CID78823510
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Namebutyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3O2S/c1-2-3-12-22-16(21)13-19-8-10-20(11-9-19)17-18-14-6-4-5-7-15(14)23-17/h4-7H,2-3,8-13H2,1H3
InChIKeyRELJBYRWUJTZGZ-UHFFFAOYSA-N
XLogP2.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.76
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 butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate?
The IUPAC name of butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate (CID 78823510) is butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate.
What is the SMILES notation for butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate?
The canonical SMILES for butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate is CCCCOC(=O)CN1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate?
The InChIKey is RELJBYRWUJTZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-3-12-22-16(21)13-19-8-10-20(11-9-19)17-18-14-6-4-5-7-15(14)23-17/h4-7H,2-3,8-13H2,1H3.
What are the key properties of butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate?
butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate has a molecular weight of 333.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 78823510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).