4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C34H35N5O3S — CID 152800337

About 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 152800337) has the molecular formula C34H35N5O3S and a molecular weight of 593.75 g/mol. Its IUPAC name is 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 152800337
• Molecular Formula: C34H35N5O3S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.25
• IUPAC Name: 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: Cc1nc2cc(OC3CCN(C(=O)c4ccc(C(=O)CC5CCN(Cc6ccc(C#N)cc6)CC5)cn4)CC3)ccc2s1
• InChI: InChI=1S/C34H35N5O3S/c1-23-37-31-19-29(7-9-33(31)43-23)42-28-12-16-39(17-13-28)34(41)30-8-6-27(21-36-30)32(40)18-24-10-14-38(15-11-24)22-26-4-2-25(20-35)3-5-26/h2-9,19,21,24,28H,10-18,22H2,1H3
• InChIKey: SNGHIZUBHPACAC-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 99.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 152800337) is 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is Cc1nc2cc(OC3CCN(C(=O)c4ccc(C(=O)CC5CCN(Cc6ccc(C#N)cc6)CC5)cn4)CC3)ccc2s1.

What is the InChIKey of 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is SNGHIZUBHPACAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3S/c1-23-37-31-19-29(7-9-33(31)43-23)42-28-12-16-39(17-13-28)34(41)30-8-6-27(21-36-30)32(40)18-24-10-14-38(15-11-24)22-26-4-2-25(20-35)3-5-26/h2-9,19,21,24,28H,10-18,22H2,1H3.

What are the key properties of 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 593.75 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 152800337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).