5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one

C25H32N6O2S — CID 137100638

IUPAC5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(C3CCOC3)CC2)nc(NC2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H32N6O2S/c32-24-21(25-28-19-5-1-2-6-20(19)34-25)23(27-17-4-3-10-26-14-17)29-22(30-24)16-7-11-31(12-8-16)18-9-13-33-15-18/h1-2,5-6,16-18,26H,3-4,7-15H2,(H2,27,29,30,32)
InChIKeyXUHJIKDUAXCXKP-UHFFFAOYSA-N
MW480.64 g/mol
LogP3.18
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 137100638) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
PubChem CID137100638
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(C3CCOC3)CC2)nc(NC2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H32N6O2S/c32-24-21(25-28-19-5-1-2-6-20(19)34-25)23(27-17-4-3-10-26-14-17)29-22(30-24)16-7-11-31(12-8-16)18-9-13-33-15-18/h1-2,5-6,16-18,26H,3-4,7-15H2,(H2,27,29,30,32)
InChIKeyXUHJIKDUAXCXKP-UHFFFAOYSA-N
XLogP3.18
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136508750
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136508751
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983946
5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride
CID 161185303
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136983940
5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136504511
(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 136508837
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 159501930
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136983943
5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride
CID 159480487
5-(1,3-benzothiazol-2-yl)-2-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136983995

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one (CID 137100638) is 5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one is O=c1[nH]c(C2CCN(C3CCOC3)CC2)nc(NC2CCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is XUHJIKDUAXCXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c32-24-21(25-28-19-5-1-2-6-20(19)34-25)23(27-17-4-3-10-26-14-17)29-22(30-24)16-7-11-31(12-8-16)18-9-13-33-15-18/h1-2,5-6,16-18,26H,3-4,7-15H2,(H2,27,29,30,32).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 480.64 g/mol, XLogP of 3.18, 5 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-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137100638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).