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

C26H34N8O2S — CID 134612222

IUPAC5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCOc1ccc(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)nc1
InChIInChI=1S/C26H34N8O2S/c1-36-18-8-9-21(28-16-18)33-11-13-34(14-12-33)26-31-23(29-17-5-4-10-27-15-17)22(24(35)32-26)25-30-19-6-2-3-7-20(19)37-25/h2-3,6-9,16-17,22-23,26-27,29,31H,4-5,10-15H2,1H3,(H,32,35)/t17-,22?,23?,26?/m1/s1
InChIKeyQXUGGXPXHCBVRI-HYBOEUONSA-N
MW522.68 g/mol
LogP1.28
Rot. Bonds6

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

5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612222) has the molecular formula C26H34N8O2S and a molecular weight of 522.68 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134612222
Molecular FormulaC26H34N8O2S
Molecular Weight522.68 g/mol
Exact Mass522.25
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCOc1ccc(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)nc1
InChIInChI=1S/C26H34N8O2S/c1-36-18-8-9-21(28-16-18)33-11-13-34(14-12-33)26-31-23(29-17-5-4-10-27-15-17)22(24(35)32-26)25-30-19-6-2-3-7-20(19)37-25/h2-3,6-9,16-17,22-23,26-27,29,31H,4-5,10-15H2,1H3,(H,32,35)/t17-,22?,23?,26?/m1/s1
InChIKeyQXUGGXPXHCBVRI-HYBOEUONSA-N
XLogP1.28
TPSA106.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612222) is 5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is COc1ccc(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)nc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is QXUGGXPXHCBVRI-HYBOEUONSA-N. The full InChI is InChI=1S/C26H34N8O2S/c1-36-18-8-9-21(28-16-18)33-11-13-34(14-12-33)26-31-23(29-17-5-4-10-27-15-17)22(24(35)32-26)25-30-19-6-2-3-7-20(19)37-25/h2-3,6-9,16-17,22-23,26-27,29,31H,4-5,10-15H2,1H3,(H,32,35)/t17-,22?,23?,26?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 522.68 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 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-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).