1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile

C31H29N5O2S — CID 155039080

About 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile

1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 155039080) has the molecular formula C31H29N5O2S and a molecular weight of 535.67 g/mol. Its IUPAC name is 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile
• PubChem CID: 155039080
• Molecular Formula: C31H29N5O2S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.20
• IUPAC Name: 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile
• SMILES: C[C@H](c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1c(=O)ccc2c3cc(C#N)ccc3sc21
• InChI: InChI=1S/C31H29N5O2S/c1-20(36-29(37)9-7-26-27-14-22(16-32)6-8-28(27)39-31(26)36)23-4-3-5-24(15-23)30-33-17-25(18-34-30)38-19-21-10-12-35(2)13-11-21/h3-9,14-15,17-18,20-21H,10-13,19H2,1-2H3/t20-/m1/s1
• InChIKey: OSUWHICSUFECBO-HXUWFJFHSA-N
• XLogP: 5.87
• TPSA: 84.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile?

The IUPAC name of 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile (CID 155039080) is 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile.

What is the SMILES notation for 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile?

The canonical SMILES for 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile is C[C@H](c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1c(=O)ccc2c3cc(C#N)ccc3sc21.

What is the InChIKey of 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile?

The InChIKey is OSUWHICSUFECBO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H29N5O2S/c1-20(36-29(37)9-7-26-27-14-22(16-32)6-8-28(27)39-31(26)36)23-4-3-5-24(15-23)30-33-17-25(18-34-30)38-19-21-10-12-35(2)13-11-21/h3-9,14-15,17-18,20-21H,10-13,19H2,1-2H3/t20-/m1/s1.

What are the key properties of 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile?

1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 535.67 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2-oxo-[1]benzothiolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 155039080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).