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

C21H21N5O2S — CID 87382938

IUPAC4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cccc(Nc3nc4ccc(-c5cnoc5)cc4s3)n2)CC1
InChIInChI=1S/C21H21N5O2S/c27-16-7-5-15(6-8-16)23-19-2-1-3-20(25-19)26-21-24-17-9-4-13(10-18(17)29-21)14-11-22-28-12-14/h1-4,9-12,15-16,27H,5-8H2,(H2,23,24,25,26)
InChIKeyMXFVYYBMKUCJCO-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.81
Rot. Bonds5

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

4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 87382938) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID87382938
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cccc(Nc3nc4ccc(-c5cnoc5)cc4s3)n2)CC1
InChIInChI=1S/C21H21N5O2S/c27-16-7-5-15(6-8-16)23-19-2-1-3-20(25-19)26-21-24-17-9-4-13(10-18(17)29-21)14-11-22-28-12-14/h1-4,9-12,15-16,27H,5-8H2,(H2,23,24,25,26)
InChIKeyMXFVYYBMKUCJCO-UHFFFAOYSA-N
XLogP4.81
TPSA96.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[6-[[6-(1,2-oxazol-4-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-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol (CID 87382938) is 4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol is OC1CCC(Nc2cccc(Nc3nc4ccc(-c5cnoc5)cc4s3)n2)CC1.
What is the InChIKey of 4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is MXFVYYBMKUCJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-16-7-5-15(6-8-16)23-19-2-1-3-20(25-19)26-21-24-17-9-4-13(10-18(17)29-21)14-11-22-28-12-14/h1-4,9-12,15-16,27H,5-8H2,(H2,23,24,25,26).
What are the key properties of 4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 407.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[6-(1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 87382938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).