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

C25H32N6OS — CID 136504538

IUPAC5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(C3CCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H32N6OS/c32-24-21(25-28-19-8-1-2-9-20(19)33-25)23(27-17-5-4-12-26-15-17)29-22(30-24)16-10-13-31(14-11-16)18-6-3-7-18/h1-2,8-9,16-18,26H,3-7,10-15H2,(H2,27,29,30,32)/t17-/m1/s1
InChIKeyYWZFMFRLBTZRMM-QGZVFWFLSA-N
MW464.64 g/mol
LogP3.94
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136504538) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136504538
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(C3CCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H32N6OS/c32-24-21(25-28-19-8-1-2-9-20(19)33-25)23(27-17-5-4-12-26-15-17)29-22(30-24)16-10-13-31(14-11-16)18-6-3-7-18/h1-2,8-9,16-18,26H,3-7,10-15H2,(H2,27,29,30,32)/t17-/m1/s1
InChIKeyYWZFMFRLBTZRMM-QGZVFWFLSA-N
XLogP3.94
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136504538) is 5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(C2CCN(C3CCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is YWZFMFRLBTZRMM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H32N6OS/c32-24-21(25-28-19-8-1-2-9-20(19)33-25)23(27-17-5-4-12-26-15-17)29-22(30-24)16-10-13-31(14-11-16)18-6-3-7-18/h1-2,8-9,16-18,26H,3-7,10-15H2,(H2,27,29,30,32)/t17-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 464.64 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(1-cyclobutylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136504538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).