[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate

C34H39N5O4S — CID 138618447

About [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate

[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate (PubChem CID 138618447) has the molecular formula C34H39N5O4S and a molecular weight of 613.78 g/mol. Its IUPAC name is [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate.

Molecular Properties

• Compound Name: [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate
• PubChem CID: 138618447
• Molecular Formula: C34H39N5O4S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.27
• IUPAC Name: [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate
• SMILES: N#CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)C1CCCC1OC(N)=O
• InChI: InChI=1S/C34H39N5O4S/c35-24-34(26-5-2-1-3-6-26,31-7-4-8-32(31)43-33(36)40)27-15-19-38(20-16-27)21-25-22-39(23-25)28-9-11-29(12-10-28)44(41,42)30-13-17-37-18-14-30/h1-3,5-6,9-14,17-18,25,27,31-32H,4,7-8,15-16,19-23H2,(H2,36,40)
• InChIKey: SDGOMCIESMUDGQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 129.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate?

The IUPAC name of [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate (CID 138618447) is [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate.

What is the SMILES notation for [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate?

The canonical SMILES for [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate is N#CC(c1ccccc1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1)C1CCCC1OC(N)=O.

What is the InChIKey of [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate?

The InChIKey is SDGOMCIESMUDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4S/c35-24-34(26-5-2-1-3-6-26,31-7-4-8-32(31)43-33(36)40)27-15-19-38(20-16-27)21-25-22-39(23-25)28-9-11-29(12-10-28)44(41,42)30-13-17-37-18-14-30/h1-3,5-6,9-14,17-18,25,27,31-32H,4,7-8,15-16,19-23H2,(H2,36,40).

What are the key properties of [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate?

[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate has a molecular weight of 613.78 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate is sourced from PubChem (CID 138618447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).