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

C27H36N6OS — CID 136508863

IUPAC5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(C3CCCCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H36N6OS/c34-26-23(27-30-21-10-4-5-11-22(21)35-27)25(29-19-7-6-14-28-17-19)31-24(32-26)18-12-15-33(16-13-18)20-8-2-1-3-9-20/h4-5,10-11,18-20,28H,1-3,6-9,12-17H2,(H2,29,31,32,34)/t19-/m1/s1
InChIKeyZBNNRVKIEUWZKD-LJQANCHMSA-N
MW492.69 g/mol
LogP4.72
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136508863) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136508863
Molecular FormulaC27H36N6OS
Molecular Weight492.69 g/mol
Exact Mass492.27
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(C3CCCCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H36N6OS/c34-26-23(27-30-21-10-4-5-11-22(21)35-27)25(29-19-7-6-14-28-17-19)31-24(32-26)18-12-15-33(16-13-18)20-8-2-1-3-9-20/h4-5,10-11,18-20,28H,1-3,6-9,12-17H2,(H2,29,31,32,34)/t19-/m1/s1
InChIKeyZBNNRVKIEUWZKD-LJQANCHMSA-N
XLogP4.72
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.72
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-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136508863) is 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-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-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(C2CCN(C3CCCCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is ZBNNRVKIEUWZKD-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36N6OS/c34-26-23(27-30-21-10-4-5-11-22(21)35-27)25(29-19-7-6-14-28-17-19)31-24(32-26)18-12-15-33(16-13-18)20-8-2-1-3-9-20/h4-5,10-11,18-20,28H,1-3,6-9,12-17H2,(H2,29,31,32,34)/t19-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 492.69 g/mol, XLogP of 4.72, 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-cyclohexylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136508863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).