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

C21H26N6O2S — CID 136508788

IUPAC5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
SMILESCN(c1nc(N2CCOCC2)[nH]c(=O)c1-c1nc2ccccc2s1)[C@@H]1CCCNC1
InChIInChI=1S/C21H26N6O2S/c1-26(14-5-4-8-22-13-14)18-17(20-23-15-6-2-3-7-16(15)30-20)19(28)25-21(24-18)27-9-11-29-12-10-27/h2-3,6-7,14,22H,4-5,8-13H2,1H3,(H,24,25,28)/t14-/m1/s1
InChIKeyVOGGMBHDLQRHKU-CQSZACIVSA-N
MW426.55 g/mol
LogP2.07
Rot. Bonds4

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

5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 136508788) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
PubChem CID136508788
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
SMILESCN(c1nc(N2CCOCC2)[nH]c(=O)c1-c1nc2ccccc2s1)[C@@H]1CCCNC1
InChIInChI=1S/C21H26N6O2S/c1-26(14-5-4-8-22-13-14)18-17(20-23-15-6-2-3-7-16(15)30-20)19(28)25-21(24-18)27-9-11-29-12-10-27/h2-3,6-7,14,22H,4-5,8-13H2,1H3,(H,24,25,28)/t14-/m1/s1
InChIKeyVOGGMBHDLQRHKU-CQSZACIVSA-N
XLogP2.07
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-morpholin-4-yl-4-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136983940
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984104
2-[[5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl]amino]acetamide
CID 136983811
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
N-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71640920
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-[2-(4-chlorophenyl)-2-methylmorpholin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136984136
2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137031509
5-(1,3-benzothiazol-2-yl)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136508750
5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 136984051

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one (CID 136508788) is 5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one is CN(c1nc(N2CCOCC2)[nH]c(=O)c1-c1nc2ccccc2s1)[C@@H]1CCCNC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is VOGGMBHDLQRHKU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-26(14-5-4-8-22-13-14)18-17(20-23-15-6-2-3-7-16(15)30-20)19(28)25-21(24-18)27-9-11-29-12-10-27/h2-3,6-7,14,22H,4-5,8-13H2,1H3,(H,24,25,28)/t14-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 426.55 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-4-[methyl-[(3R)-piperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136508788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).