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

C24H31N9OS — CID 134612212

IUPAC5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ncccn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C24H31N9OS/c34-21-19(22-29-17-6-1-2-7-18(17)35-22)20(28-16-5-3-8-25-15-16)30-24(31-21)33-13-11-32(12-14-33)23-26-9-4-10-27-23/h1-2,4,6-7,9-10,16,19-20,24-25,28,30H,3,5,8,11-15H2,(H,31,34)/t16-,19?,20?,24?/m1/s1
InChIKeyOOWHFJKWBBRUOB-QLDSGSDYSA-N
MW493.64 g/mol
LogP0.66
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one (PubChem CID 134612212) has the molecular formula C24H31N9OS and a molecular weight of 493.64 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one
PubChem CID134612212
Molecular FormulaC24H31N9OS
Molecular Weight493.64 g/mol
Exact Mass493.24
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ncccn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C24H31N9OS/c34-21-19(22-29-17-6-1-2-7-18(17)35-22)20(28-16-5-3-8-25-15-16)30-24(31-21)33-13-11-32(12-14-33)23-26-9-4-10-27-23/h1-2,4,6-7,9-10,16,19-20,24-25,28,30H,3,5,8,11-15H2,(H,31,34)/t16-,19?,20?,24?/m1/s1
InChIKeyOOWHFJKWBBRUOB-QLDSGSDYSA-N
XLogP0.66
TPSA110.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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CID 126535633
CID 126535633
CID 136983912
CID 136983912
CID 56852956
CID 56852956
CID 60165411
CID 60165411
CID 60165543
CID 60165543
CID 155519635
CID 155519635
CID 155560876
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CID 164624310
CID 164624310

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one (CID 134612212) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-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-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one is O=C1NC(N2CCN(c3ncccn3)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-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one?
The InChIKey is OOWHFJKWBBRUOB-QLDSGSDYSA-N. The full InChI is InChI=1S/C24H31N9OS/c34-21-19(22-29-17-6-1-2-7-18(17)35-22)20(28-16-5-3-8-25-15-16)30-24(31-21)33-13-11-32(12-14-33)23-26-9-4-10-27-23/h1-2,4,6-7,9-10,16,19-20,24-25,28,30H,3,5,8,11-15H2,(H,31,34)/t16-,19?,20?,24?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one has a molecular weight of 493.64 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 10 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-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 134612212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).