(1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C25H30N6O2S — CID 134465652

IUPAC(1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCCC1Nc1nc2ccc(CNc3cncc(C#CCN4CCOCC4)n3)cc2s1
InChIInChI=1S/C25H30N6O2S/c32-22-6-2-1-5-20(22)29-25-30-21-8-7-18(14-23(21)34-25)15-27-24-17-26-16-19(28-24)4-3-9-31-10-12-33-13-11-31/h7-8,14,16-17,20,22,32H,1-2,5-6,9-13,15H2,(H,27,28)(H,29,30)/t20?,22-/m1/s1
InChIKeyVNFUEBWEMQTWKW-LWMIZPGFSA-N
MW478.62 g/mol
LogP3.10
Rot. Bonds6

About (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

(1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 134465652) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID134465652
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name(1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCCC1Nc1nc2ccc(CNc3cncc(C#CCN4CCOCC4)n3)cc2s1
InChIInChI=1S/C25H30N6O2S/c32-22-6-2-1-5-20(22)29-25-30-21-8-7-18(14-23(21)34-25)15-27-24-17-26-16-19(28-24)4-3-9-31-10-12-33-13-11-31/h7-8,14,16-17,20,22,32H,1-2,5-6,9-13,15H2,(H,27,28)(H,29,30)/t20?,22-/m1/s1
InChIKeyVNFUEBWEMQTWKW-LWMIZPGFSA-N
XLogP3.10
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 134465652) is (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCCC1Nc1nc2ccc(CNc3cncc(C#CCN4CCOCC4)n3)cc2s1.
What is the InChIKey of (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is VNFUEBWEMQTWKW-LWMIZPGFSA-N. The full InChI is InChI=1S/C25H30N6O2S/c32-22-6-2-1-5-20(22)29-25-30-21-8-7-18(14-23(21)34-25)15-27-24-17-26-16-19(28-24)4-3-9-31-10-12-33-13-11-31/h7-8,14,16-17,20,22,32H,1-2,5-6,9-13,15H2,(H,27,28)(H,29,30)/t20?,22-/m1/s1.
What are the key properties of (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
(1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 478.62 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 134465652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).