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

C25H32N8OS — CID 134612219

IUPAC5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ccccn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C25H32N8OS/c34-23-21(24-29-18-7-1-2-8-19(18)35-24)22(28-17-6-5-10-26-16-17)30-25(31-23)33-14-12-32(13-15-33)20-9-3-4-11-27-20/h1-4,7-9,11,17,21-22,25-26,28,30H,5-6,10,12-16H2,(H,31,34)/t17-,21?,22?,25?/m1/s1
InChIKeyJOTAOWQEDSCBBH-RRFJRTKXSA-N
MW492.65 g/mol
LogP1.27
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one (PubChem CID 134612219) 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-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one
PubChem CID134612219
Molecular FormulaC25H32N8OS
Molecular Weight492.65 g/mol
Exact Mass492.24
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ccccn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C25H32N8OS/c34-23-21(24-29-18-7-1-2-8-19(18)35-24)22(28-17-6-5-10-26-16-17)30-25(31-23)33-14-12-32(13-15-33)20-9-3-4-11-27-20/h1-4,7-9,11,17,21-22,25-26,28,30H,5-6,10,12-16H2,(H,31,34)/t17-,21?,22?,25?/m1/s1
InChIKeyJOTAOWQEDSCBBH-RRFJRTKXSA-N
XLogP1.27
TPSA97.45 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 ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 45482753
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CID 136983912
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CID 164753664
CID 164753664
CID 1085969
CID 1085969
CID 1496836
CID 1496836
CID 18576679
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CID 168277389
CID 168277389
CID 168296062
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CID 119099046

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one (CID 134612219) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-2-ylpiperazin-1-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-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one is O=C1NC(N2CCN(c3ccccn3)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-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one?
The InChIKey is JOTAOWQEDSCBBH-RRFJRTKXSA-N. The full InChI is InChI=1S/C25H32N8OS/c34-23-21(24-29-18-7-1-2-8-19(18)35-24)22(28-17-6-5-10-26-16-17)30-25(31-23)33-14-12-32(13-15-33)20-9-3-4-11-27-20/h1-4,7-9,11,17,21-22,25-26,28,30H,5-6,10,12-16H2,(H,31,34)/t17-,21?,22?,25?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one has a molecular weight of 492.65 g/mol, XLogP of 1.27, 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-(4-pyridin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 134612219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).