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

C26H34N6O2S — CID 136508747

IUPAC5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(C3CCOCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H34N6O2S/c33-25-22(26-29-20-5-1-2-6-21(20)35-26)24(28-18-4-3-11-27-16-18)30-23(31-25)17-7-12-32(13-8-17)19-9-14-34-15-10-19/h1-2,5-6,17-19,27H,3-4,7-16H2,(H2,28,30,31,33)/t18-/m1/s1
InChIKeyWKOGQAHVFLNYFK-GOSISDBHSA-N
MW494.67 g/mol
LogP3.57
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136508747) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136508747
Molecular FormulaC26H34N6O2S
Molecular Weight494.67 g/mol
Exact Mass494.25
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(C3CCOCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H34N6O2S/c33-25-22(26-29-20-5-1-2-6-21(20)35-26)24(28-18-4-3-11-27-16-18)30-23(31-25)17-7-12-32(13-8-17)19-9-14-34-15-10-19/h1-2,5-6,17-19,27H,3-4,7-16H2,(H2,28,30,31,33)/t18-/m1/s1
InChIKeyWKOGQAHVFLNYFK-GOSISDBHSA-N
XLogP3.57
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136508747) is 5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-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-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(C2CCN(C3CCOCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is WKOGQAHVFLNYFK-GOSISDBHSA-N. The full InChI is InChI=1S/C26H34N6O2S/c33-25-22(26-29-20-5-1-2-6-21(20)35-26)24(28-18-4-3-11-27-16-18)30-23(31-25)17-7-12-32(13-8-17)19-9-14-34-15-10-19/h1-2,5-6,17-19,27H,3-4,7-16H2,(H2,28,30,31,33)/t18-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 494.67 g/mol, XLogP of 3.57, 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-(oxan-4-yl)piperidin-4-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136508747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).