trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C25H23N5O2S — CID 25121661

IUPACtrans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3cncc(-c4cnc5[nH]ccc5c4)c3)cc2s1
InChIInChI=1S/C25H23N5O2S/c31-22-4-2-1-3-20(22)29-25-30-21-6-5-18(11-23(21)33-25)32-19-10-17(12-26-14-19)16-9-15-7-8-27-24(15)28-13-16/h5-14,20,22,31H,1-4H2,(H,27,28)(H,29,30)/t20-,22-/m1/s1
InChIKeyOBDNSWKTSXYRFH-IFMALSPDSA-N
MW457.56 g/mol
LogP5.74
Rot. Bonds5

About trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 25121661) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID25121661
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Nametrans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3cncc(-c4cnc5[nH]ccc5c4)c3)cc2s1
InChIInChI=1S/C25H23N5O2S/c31-22-4-2-1-3-20(22)29-25-30-21-6-5-18(11-23(21)33-25)32-19-10-17(12-26-14-19)16-9-15-7-8-27-24(15)28-13-16/h5-14,20,22,31H,1-4H2,(H,27,28)(H,29,30)/t20-,22-/m1/s1
InChIKeyOBDNSWKTSXYRFH-IFMALSPDSA-N
XLogP5.74
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]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 trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 25121661) is trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3cncc(-c4cnc5[nH]ccc5c4)c3)cc2s1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is OBDNSWKTSXYRFH-IFMALSPDSA-N. The full InChI is InChI=1S/C25H23N5O2S/c31-22-4-2-1-3-20(22)29-25-30-21-6-5-18(11-23(21)33-25)32-19-10-17(12-26-14-19)16-9-15-7-8-27-24(15)28-13-16/h5-14,20,22,31H,1-4H2,(H,27,28)(H,29,30)/t20-,22-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 457.56 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 25121661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).