2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide

C29H39N5O3S — CID 143081380

About 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide

2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide (PubChem CID 143081380) has the molecular formula C29H39N5O3S and a molecular weight of 537.73 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide
• PubChem CID: 143081380
• Molecular Formula: C29H39N5O3S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.28
• IUPAC Name: 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide
• SMILES: CCC(CN(C)C)C(=O)N(C)C1CCN(c2ccc(-c3nnc(CSCCOc4ccccc4)o3)cc2)C1
• InChI: InChI=1S/C29H39N5O3S/c1-5-22(19-32(2)3)29(35)33(4)25-15-16-34(20-25)24-13-11-23(12-14-24)28-31-30-27(37-28)21-38-18-17-36-26-9-7-6-8-10-26/h6-14,22,25H,5,15-21H2,1-4H3
• InChIKey: CDYBWMFCFQLHDJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 74.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide?

The IUPAC name of 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide (CID 143081380) is 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide.

What is the SMILES notation for 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide?

The canonical SMILES for 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide is CCC(CN(C)C)C(=O)N(C)C1CCN(c2ccc(-c3nnc(CSCCOc4ccccc4)o3)cc2)C1.

What is the InChIKey of 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide?

The InChIKey is CDYBWMFCFQLHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3S/c1-5-22(19-32(2)3)29(35)33(4)25-15-16-34(20-25)24-13-11-23(12-14-24)28-31-30-27(37-28)21-38-18-17-36-26-9-7-6-8-10-26/h6-14,22,25H,5,15-21H2,1-4H3.

What are the key properties of 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide?

2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide has a molecular weight of 537.73 g/mol, XLogP of 4.67, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(dimethylamino)methyl]-N-methyl-N-[1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-yl]butanamide is sourced from PubChem (CID 143081380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).