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

C20H23FN6O2S — CID 137279357

IUPAC5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one
SMILESO=C1NC(N2CCOCC2)=N/C(=N\[C@@H]2CCCNC2)C1c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H23FN6O2S/c21-12-3-4-14-15(10-12)30-19(24-14)16-17(23-13-2-1-5-22-11-13)25-20(26-18(16)28)27-6-8-29-9-7-27/h3-4,10,13,16,22H,1-2,5-9,11H2,(H,23,25,26,28)/t13-,16?/m1/s1
InChIKeyIEQJBNYNONJSIJ-JBZHPUCOSA-N
MW430.51 g/mol
LogP1.49
Rot. Bonds2

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

5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one (PubChem CID 137279357) has the molecular formula C20H23FN6O2S and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one
PubChem CID137279357
Molecular FormulaC20H23FN6O2S
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC Name5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one
SMILESO=C1NC(N2CCOCC2)=N/C(=N\[C@@H]2CCCNC2)C1c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H23FN6O2S/c21-12-3-4-14-15(10-12)30-19(24-14)16-17(23-13-2-1-5-22-11-13)25-20(26-18(16)28)27-6-8-29-9-7-27/h3-4,10,13,16,22H,1-2,5-9,11H2,(H,23,25,26,28)/t13-,16?/m1/s1
InChIKeyIEQJBNYNONJSIJ-JBZHPUCOSA-N
XLogP1.49
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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,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
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136983894

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one?
The IUPAC name of 5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one (CID 137279357) is 5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one?
The canonical SMILES for 5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one is O=C1NC(N2CCOCC2)=N/C(=N\[C@@H]2CCCNC2)C1c1nc2ccc(F)cc2s1.
What is the InChIKey of 5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one?
The InChIKey is IEQJBNYNONJSIJ-JBZHPUCOSA-N. The full InChI is InChI=1S/C20H23FN6O2S/c21-12-3-4-14-15(10-12)30-19(24-14)16-17(23-13-2-1-5-22-11-13)25-20(26-18(16)28)27-6-8-29-9-7-27/h3-4,10,13,16,22H,1-2,5-9,11H2,(H,23,25,26,28)/t13-,16?/m1/s1.
What are the key properties of 5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one?
5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one has a molecular weight of 430.51 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one is sourced from PubChem (CID 137279357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).