3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole

C23H31N5OS — CID 19978345

IUPAC3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole
SMILESc1ccc2c(N3CCN(CCCCOC4=NN=C5CCCCC5C4)CC3)nsc2c1
InChIInChI=1S/C23H31N5OS/c1-3-9-20-18(7-1)17-22(25-24-20)29-16-6-5-11-27-12-14-28(15-13-27)23-19-8-2-4-10-21(19)30-26-23/h2,4,8,10,18H,1,3,5-7,9,11-17H2
InChIKeyRZBVUMJOAMETOZ-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.56
Rot. Bonds6

About 3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 19978345) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID19978345
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Name3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole
SMILESc1ccc2c(N3CCN(CCCCOC4=NN=C5CCCCC5C4)CC3)nsc2c1
InChIInChI=1S/C23H31N5OS/c1-3-9-20-18(7-1)17-22(25-24-20)29-16-6-5-11-27-12-14-28(15-13-27)23-19-8-2-4-10-21(19)30-26-23/h2,4,8,10,18H,1,3,5-7,9,11-17H2
InChIKeyRZBVUMJOAMETOZ-UHFFFAOYSA-N
XLogP4.56
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.56
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 3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole (CID 19978345) is 3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole is c1ccc2c(N3CCN(CCCCOC4=NN=C5CCCCC5C4)CC3)nsc2c1.
What is the InChIKey of 3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is RZBVUMJOAMETOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-3-9-20-18(7-1)17-22(25-24-20)29-16-6-5-11-27-12-14-28(15-13-27)23-19-8-2-4-10-21(19)30-26-23/h2,4,8,10,18H,1,3,5-7,9,11-17H2.
What are the key properties of 3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 425.60 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4,4a,5,6,7,8-hexahydrocinnolin-3-yloxy)butyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 19978345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).