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

C26H34N6OS — CID 136508811

IUPAC5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(C3CCCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H34N6OS/c33-25-22(26-29-20-9-3-4-10-21(20)34-26)24(28-18-6-5-13-27-16-18)30-23(31-25)17-11-14-32(15-12-17)19-7-1-2-8-19/h3-4,9-10,17-19,27H,1-2,5-8,11-16H2,(H2,28,30,31,33)/t18-/m1/s1
InChIKeyUVAGSVUFCZYCQF-GOSISDBHSA-N
MW478.67 g/mol
LogP4.33
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136508811) has the molecular formula C26H34N6OS and a molecular weight of 478.67 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136508811
Molecular FormulaC26H34N6OS
Molecular Weight478.67 g/mol
Exact Mass478.25
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCN(C3CCCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C26H34N6OS/c33-25-22(26-29-20-9-3-4-10-21(20)34-26)24(28-18-6-5-13-27-16-18)30-23(31-25)17-11-14-32(15-12-17)19-7-1-2-8-19/h3-4,9-10,17-19,27H,1-2,5-8,11-16H2,(H2,28,30,31,33)/t18-/m1/s1
InChIKeyUVAGSVUFCZYCQF-GOSISDBHSA-N
XLogP4.33
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136508811) is 5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-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-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(C2CCN(C3CCCC3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is UVAGSVUFCZYCQF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H34N6OS/c33-25-22(26-29-20-9-3-4-10-21(20)34-26)24(28-18-6-5-13-27-16-18)30-23(31-25)17-11-14-32(15-12-17)19-7-1-2-8-19/h3-4,9-10,17-19,27H,1-2,5-8,11-16H2,(H2,28,30,31,33)/t18-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 478.67 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(1-cyclopentylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136508811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).