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

C20H24N6O2S — CID 135567025

IUPAC5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
InChIKeyFWVSQXVRLKRCRX-CYBMUJFWSA-N
MW412.52 g/mol
LogP2.05
Rot. Bonds4

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

5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 135567025) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID135567025
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
InChIKeyFWVSQXVRLKRCRX-CYBMUJFWSA-N
XLogP2.05
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(5-Acetylamino-benzothiazol-2-yl)-2-morpholin-4-yl-acetamide
CID 3163704
4-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3191997
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,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,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136508752
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)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 135567025) is 5-(1,3-benzothiazol-2-yl)-2-morpholin-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-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is FWVSQXVRLKRCRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 412.52 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135567025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).