[1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate

C25H27ClN6O4S — CID 66622654

About [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate

[1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate (PubChem CID 66622654) has the molecular formula C25H27ClN6O4S and a molecular weight of 543.05 g/mol. Its IUPAC name is [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate.

Molecular Properties

• Compound Name: [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate
• PubChem CID: 66622654
• Molecular Formula: C25H27ClN6O4S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.15
• IUPAC Name: [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate
• SMILES: NCC(=O)N1CCC(COC(=O)Nc2nnc(-c3ccccc3)s2)(C(C(N)=O)c2ccccc2Cl)CC1
• InChI: InChI=1S/C25H27ClN6O4S/c26-18-9-5-4-8-17(18)20(21(28)34)25(10-12-32(13-11-25)19(33)14-27)15-36-24(35)29-23-31-30-22(37-23)16-6-2-1-3-7-16/h1-9,20H,10-15,27H2,(H2,28,34)(H,29,31,35)
• InChIKey: DGZQEUUXFBLMSN-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate?

The IUPAC name of [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate (CID 66622654) is [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate.

What is the SMILES notation for [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate?

The canonical SMILES for [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate is NCC(=O)N1CCC(COC(=O)Nc2nnc(-c3ccccc3)s2)(C(C(N)=O)c2ccccc2Cl)CC1.

What is the InChIKey of [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate?

The InChIKey is DGZQEUUXFBLMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4S/c26-18-9-5-4-8-17(18)20(21(28)34)25(10-12-32(13-11-25)19(33)14-27)15-36-24(35)29-23-31-30-22(37-23)16-6-2-1-3-7-16/h1-9,20H,10-15,27H2,(H2,28,34)(H,29,31,35).

What are the key properties of [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate?

[1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate has a molecular weight of 543.05 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate is sourced from PubChem (CID 66622654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).