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

C26H34N8O2S — CID 134612223

IUPAC5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCOc1cccc(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)n1
InChIInChI=1S/C26H34N8O2S/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/h2-4,7-10,17,22-23,26-28,31H,5-6,11-16H2,1H3,(H,32,35)/t17-,22?,23?,26?/m1/s1
InChIKeyRCWHVOCVTUBGDU-HYBOEUONSA-N
MW522.68 g/mol
LogP1.28
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-2-[4-(6-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-(6-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612223) 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-(6-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-(6-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134612223
Molecular FormulaC26H34N8O2S
Molecular Weight522.68 g/mol
Exact Mass522.25
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCOc1cccc(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)n1
InChIInChI=1S/C26H34N8O2S/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/h2-4,7-10,17,22-23,26-28,31H,5-6,11-16H2,1H3,(H,32,35)/t17-,22?,23?,26?/m1/s1
InChIKeyRCWHVOCVTUBGDU-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-(6-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(6-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-(6-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612223) is 5-(1,3-benzothiazol-2-yl)-2-[4-(6-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-(6-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-(6-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is COc1cccc(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)n1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is RCWHVOCVTUBGDU-HYBOEUONSA-N. The full InChI is InChI=1S/C26H34N8O2S/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/h2-4,7-10,17,22-23,26-28,31H,5-6,11-16H2,1H3,(H,32,35)/t17-,22?,23?,26?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[4-(6-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-(6-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-(6-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).