3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole

C23H27N3O2S — CID 18649244

IUPAC3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole
SMILESCOc1cc2c(cc1OC)[C@@H](CCN1CCN(c3nsc4ccccc34)CC1)C2
InChIInChI=1S/C23H27N3O2S/c1-27-20-14-17-13-16(19(17)15-21(20)28-2)7-8-25-9-11-26(12-10-25)23-18-5-3-4-6-22(18)29-24-23/h3-6,14-16H,7-13H2,1-2H3/t16-/m0/s1
InChIKeyBARXOQYUFPBBTG-INIZCTEOSA-N
MW409.56 g/mol
LogP4.17
Rot. Bonds6

About 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 18649244) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID18649244
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole
SMILESCOc1cc2c(cc1OC)[C@@H](CCN1CCN(c3nsc4ccccc34)CC1)C2
InChIInChI=1S/C23H27N3O2S/c1-27-20-14-17-13-16(19(17)15-21(20)28-2)7-8-25-9-11-26(12-10-25)23-18-5-3-4-6-22(18)29-24-23/h3-6,14-16H,7-13H2,1-2H3/t16-/m0/s1
InChIKeyBARXOQYUFPBBTG-INIZCTEOSA-N
XLogP4.17
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole with MolForge

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Related Compounds

2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
(1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol
CID 51595920
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol
CID 46968065
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide
CID 134135507
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 91371873
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
(2R)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2,3-dihydro-1H-indol-2-ol
CID 59116256
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 145113225
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
CID 10599194
3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 174338775
[5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-indol-7-yl] hypofluorite
CID 139649208

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole (CID 18649244) is 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole is COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3nsc4ccccc34)CC1)C2.
What is the InChIKey of 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is BARXOQYUFPBBTG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-27-20-14-17-13-16(19(17)15-21(20)28-2)7-8-25-9-11-26(12-10-25)23-18-5-3-4-6-22(18)29-24-23/h3-6,14-16H,7-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 409.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 18649244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).