4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol

C27H30N4O2S — CID 54556070

IUPAC4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
SMILESOc1c2c(c(O)n1CCCCN1CCN(c3nsc4ccccc34)CC1)C1C=CC2C2C=CC12
InChIInChI=1S/C27H30N4O2S/c32-26-23-19-9-10-20(18-8-7-17(18)19)24(23)27(33)31(26)12-4-3-11-29-13-15-30(16-14-29)25-21-5-1-2-6-22(21)34-28-25/h1-2,5-10,17-20,32-33H,3-4,11-16H2
InChIKeyZNGGGVFEBFZRRD-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.66
Rot. Bonds6

About 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol

4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol (PubChem CID 54556070) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol.

Molecular Properties

Compound Name4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
PubChem CID54556070
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
SMILESOc1c2c(c(O)n1CCCCN1CCN(c3nsc4ccccc34)CC1)C1C=CC2C2C=CC12
InChIInChI=1S/C27H30N4O2S/c32-26-23-19-9-10-20(18-8-7-17(18)19)24(23)27(33)31(26)12-4-3-11-29-13-15-30(16-14-29)25-21-5-1-2-6-22(21)34-28-25/h1-2,5-10,17-20,32-33H,3-4,11-16H2
InChIKeyZNGGGVFEBFZRRD-UHFFFAOYSA-N
XLogP4.66
TPSA64.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol?
The IUPAC name of 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol (CID 54556070) is 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol.
What is the SMILES notation for 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol?
The canonical SMILES for 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol is Oc1c2c(c(O)n1CCCCN1CCN(c3nsc4ccccc34)CC1)C1C=CC2C2C=CC12.
What is the InChIKey of 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol?
The InChIKey is ZNGGGVFEBFZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c32-26-23-19-9-10-20(18-8-7-17(18)19)24(23)27(33)31(26)12-4-3-11-29-13-15-30(16-14-29)25-21-5-1-2-6-22(21)34-28-25/h1-2,5-10,17-20,32-33H,3-4,11-16H2.
What are the key properties of 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol?
4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol has a molecular weight of 474.63 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol is sourced from PubChem (CID 54556070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).