4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol

C28H29N5OS — CID 87386684

IUPAC4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESCCn1ccc2ccc(-c3ccc4nc(Nc5cccc(NC6CCC(O)CC6)n5)sc4c3)cc21
InChIInChI=1S/C28H29N5OS/c1-2-33-15-14-18-6-7-19(16-24(18)33)20-8-13-23-25(17-20)35-28(30-23)32-27-5-3-4-26(31-27)29-21-9-11-22(34)12-10-21/h3-8,13-17,21-22,34H,2,9-12H2,1H3,(H2,29,30,31,32)
InChIKeyZVKLHIZMEBEZJV-UHFFFAOYSA-N
MW483.64 g/mol
LogP6.79
Rot. Bonds6

About 4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol

4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 87386684) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is 4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID87386684
Molecular FormulaC28H29N5OS
Molecular Weight483.64 g/mol
Exact Mass483.21
IUPAC Name4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESCCn1ccc2ccc(-c3ccc4nc(Nc5cccc(NC6CCC(O)CC6)n5)sc4c3)cc21
InChIInChI=1S/C28H29N5OS/c1-2-33-15-14-18-6-7-19(16-24(18)33)20-8-13-23-25(17-20)35-28(30-23)32-27-5-3-4-26(31-27)29-21-9-11-22(34)12-10-21/h3-8,13-17,21-22,34H,2,9-12H2,1H3,(H2,29,30,31,32)
InChIKeyZVKLHIZMEBEZJV-UHFFFAOYSA-N
XLogP6.79
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol 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-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol (CID 87386684) is 4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol is CCn1ccc2ccc(-c3ccc4nc(Nc5cccc(NC6CCC(O)CC6)n5)sc4c3)cc21.
What is the InChIKey of 4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is ZVKLHIZMEBEZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-2-33-15-14-18-6-7-19(16-24(18)33)20-8-13-23-25(17-20)35-28(30-23)32-27-5-3-4-26(31-27)29-21-9-11-22(34)12-10-21/h3-8,13-17,21-22,34H,2,9-12H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 483.64 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[6-(1-ethylindol-6-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 87386684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).