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

C26H30N8O2S — CID 136983820

IUPAC5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCOc1cccc(N2CCN(c3nc(N[C@@H]4CCCNC4)c(-c4nc5ccccc5s4)c(=O)[nH]3)CC2)n1
InChIInChI=1S/C26H30N8O2S/c1-36-21-10-4-9-20(30-21)33-12-14-34(15-13-33)26-31-23(28-17-6-5-11-27-16-17)22(24(35)32-26)25-29-18-7-2-3-8-19(18)37-25/h2-4,7-10,17,27H,5-6,11-16H2,1H3,(H2,28,31,32,35)/t17-/m1/s1
InChIKeyIWKNBJSPUMBMHI-QGZVFWFLSA-N
MW518.65 g/mol
LogP2.94
Rot. Bonds6

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

5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136983820) has the molecular formula C26H30N8O2S and a molecular weight of 518.65 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136983820
Molecular FormulaC26H30N8O2S
Molecular Weight518.65 g/mol
Exact Mass518.22
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCOc1cccc(N2CCN(c3nc(N[C@@H]4CCCNC4)c(-c4nc5ccccc5s4)c(=O)[nH]3)CC2)n1
InChIInChI=1S/C26H30N8O2S/c1-36-21-10-4-9-20(30-21)33-12-14-34(15-13-33)26-31-23(28-17-6-5-11-27-16-17)22(24(35)32-26)25-29-18-7-2-3-8-19(18)37-25/h2-4,7-10,17,27H,5-6,11-16H2,1H3,(H2,28,31,32,35)/t17-/m1/s1
InChIKeyIWKNBJSPUMBMHI-QGZVFWFLSA-N
XLogP2.94
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136983820) is 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is COc1cccc(N2CCN(c3nc(N[C@@H]4CCCNC4)c(-c4nc5ccccc5s4)c(=O)[nH]3)CC2)n1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is IWKNBJSPUMBMHI-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30N8O2S/c1-36-21-10-4-9-20(30-21)33-12-14-34(15-13-33)26-31-23(28-17-6-5-11-27-16-17)22(24(35)32-26)25-29-18-7-2-3-8-19(18)37-25/h2-4,7-10,17,27H,5-6,11-16H2,1H3,(H2,28,31,32,35)/t17-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 518.65 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136983820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).