5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one

C20H26F2N6O2S — CID 134612273

IUPAC5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one
SMILESO=C1NC(N2CCOCC2)NC(N[C@H]2CNCC(F)(F)C2)C1c1nc2ccccc2s1
InChIInChI=1S/C20H26F2N6O2S/c21-20(22)9-12(10-23-11-20)24-16-15(18-25-13-3-1-2-4-14(13)31-18)17(29)27-19(26-16)28-5-7-30-8-6-28/h1-4,12,15-16,19,23-24,26H,5-11H2,(H,27,29)/t12-,15?,16?,19?/m1/s1
InChIKeyMVEQDWSHELZVJD-ISDFNIFZSA-N
MW452.53 g/mol
LogP0.63
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one (PubChem CID 134612273) has the molecular formula C20H26F2N6O2S and a molecular weight of 452.53 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one
PubChem CID134612273
Molecular FormulaC20H26F2N6O2S
Molecular Weight452.53 g/mol
Exact Mass452.18
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one
SMILESO=C1NC(N2CCOCC2)NC(N[C@H]2CNCC(F)(F)C2)C1c1nc2ccccc2s1
InChIInChI=1S/C20H26F2N6O2S/c21-20(22)9-12(10-23-11-20)24-16-15(18-25-13-3-1-2-4-14(13)31-18)17(29)27-19(26-16)28-5-7-30-8-6-28/h1-4,12,15-16,19,23-24,26H,5-11H2,(H,27,29)/t12-,15?,16?,19?/m1/s1
InChIKeyMVEQDWSHELZVJD-ISDFNIFZSA-N
XLogP0.63
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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
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
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-1-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136983918

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one (CID 134612273) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one is O=C1NC(N2CCOCC2)NC(N[C@H]2CNCC(F)(F)C2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one?
The InChIKey is MVEQDWSHELZVJD-ISDFNIFZSA-N. The full InChI is InChI=1S/C20H26F2N6O2S/c21-20(22)9-12(10-23-11-20)24-16-15(18-25-13-3-1-2-4-14(13)31-18)17(29)27-19(26-16)28-5-7-30-8-6-28/h1-4,12,15-16,19,23-24,26H,5-11H2,(H,27,29)/t12-,15?,16?,19?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one has a molecular weight of 452.53 g/mol, XLogP of 0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one is sourced from PubChem (CID 134612273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).