5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one

C25H32N8OS — CID 134612304

IUPAC5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
SMILESO=C1NC(C2CCN(c3cnccn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C25H32N8OS/c34-24-21(25-30-18-5-1-2-6-19(18)35-25)23(29-17-4-3-9-26-14-17)31-22(32-24)16-7-12-33(13-8-16)20-15-27-10-11-28-20/h1-2,5-6,10-11,15-17,21-23,26,29,31H,3-4,7-9,12-14H2,(H,32,34)/t17-,21?,22?,23?/m1/s1
InChIKeyVNSHTVIHCSBXGR-ZJEZHKNBSA-N
MW492.65 g/mol
LogP1.80
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one (PubChem CID 134612304) has the molecular formula C25H32N8OS and a molecular weight of 492.65 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
PubChem CID134612304
Molecular FormulaC25H32N8OS
Molecular Weight492.65 g/mol
Exact Mass492.24
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
SMILESO=C1NC(C2CCN(c3cnccn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C25H32N8OS/c34-24-21(25-30-18-5-1-2-6-19(18)35-25)23(29-17-4-3-9-26-14-17)31-22(32-24)16-7-12-33(13-8-16)20-15-27-10-11-28-20/h1-2,5-6,10-11,15-17,21-23,26,29,31H,3-4,7-9,12-14H2,(H,32,34)/t17-,21?,22?,23?/m1/s1
InChIKeyVNSHTVIHCSBXGR-ZJEZHKNBSA-N
XLogP1.80
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one (CID 134612304) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one is O=C1NC(C2CCN(c3cnccn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one?
The InChIKey is VNSHTVIHCSBXGR-ZJEZHKNBSA-N. The full InChI is InChI=1S/C25H32N8OS/c34-24-21(25-30-18-5-1-2-6-19(18)35-25)23(29-17-4-3-9-26-14-17)31-22(32-24)16-7-12-33(13-8-16)20-15-27-10-11-28-20/h1-2,5-6,10-11,15-17,21-23,26,29,31H,3-4,7-9,12-14H2,(H,32,34)/t17-,21?,22?,23?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one has a molecular weight of 492.65 g/mol, XLogP of 1.80, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(1-pyrazin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 134612304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).