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

C20H24N6O3S — CID 136508752

IUPAC5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(N[C@H]2CNC[C@H](O)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H24N6O3S/c27-13-9-12(10-21-11-13)22-17-16(19-23-14-3-1-2-4-15(14)30-19)18(28)25-20(24-17)26-5-7-29-8-6-26/h1-4,12-13,21,27H,5-11H2,(H2,22,24,25,28)/t12-,13-/m1/s1
InChIKeyQWMFPMYGVYZWFU-CHWSQXEVSA-N
MW428.52 g/mol
LogP1.02
Rot. Bonds4

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

5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 136508752) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
PubChem CID136508752
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(N[C@H]2CNC[C@H](O)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H24N6O3S/c27-13-9-12(10-21-11-13)22-17-16(19-23-14-3-1-2-4-15(14)30-19)18(28)25-20(24-17)26-5-7-29-8-6-26/h1-4,12-13,21,27H,5-11H2,(H2,22,24,25,28)/t12-,13-/m1/s1
InChIKeyQWMFPMYGVYZWFU-CHWSQXEVSA-N
XLogP1.02
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-(1,3-Benzothiazol-2-Yl)-2-(Morpholin-4-Yl)-6-[(3r)-Piperidin-3-Ylamino]pyrimidin-4(3h)-One
CID 135567025
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796698
8-[(3S)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796699
5-(1,3-benzothiazol-2-yl)-4-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136074300
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136272376
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136272387
5-(1,3-benzothiazol-2-yl)-4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136504482
4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136508720
5-(1,3-benzothiazol-2-yl)-4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136932639
5-(1,3-benzothiazol-2-yl)-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136932640
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(piperidin-4-ylamino)-1H-pyrimidin-6-one
CID 136983815
4-[(3-aminocyclohexyl)amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136983853

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one (CID 136508752) is 5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one is O=c1[nH]c(N2CCOCC2)nc(N[C@H]2CNC[C@H](O)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is QWMFPMYGVYZWFU-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H24N6O3S/c27-13-9-12(10-21-11-13)22-17-16(19-23-14-3-1-2-4-15(14)30-19)18(28)25-20(24-17)26-5-7-29-8-6-26/h1-4,12-13,21,27H,5-11H2,(H2,22,24,25,28)/t12-,13-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 428.52 g/mol, XLogP of 1.02, 4 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)-4-[[(3R,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136508752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).