5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C28H32ClN5O2S — CID 122445903

About 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 122445903) has the molecular formula C28H32ClN5O2S and a molecular weight of 538.12 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 122445903
• Molecular Formula: C28H32ClN5O2S
• Molecular Weight: 538.12 g/mol
• Exact Mass: 537.20
• IUPAC Name: 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC1CCN(Cc2ccc(N3CC(NC(=O)c4nnc(CCc5ccc(Cl)cc5)s4)CC3=O)cc2)CC1
• InChI: InChI=1S/C28H32ClN5O2S/c1-19-12-14-33(15-13-19)17-21-4-9-24(10-5-21)34-18-23(16-26(34)35)30-27(36)28-32-31-25(37-28)11-6-20-2-7-22(29)8-3-20/h2-5,7-10,19,23H,6,11-18H2,1H3,(H,30,36)
• InChIKey: VNOOBHSMRRTNLW-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.12
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 122445903) is 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is CC1CCN(Cc2ccc(N3CC(NC(=O)c4nnc(CCc5ccc(Cl)cc5)s4)CC3=O)cc2)CC1.

What is the InChIKey of 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is VNOOBHSMRRTNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2S/c1-19-12-14-33(15-13-19)17-21-4-9-24(10-5-21)34-18-23(16-26(34)35)30-27(36)28-32-31-25(37-28)11-6-20-2-7-22(29)8-3-20/h2-5,7-10,19,23H,6,11-18H2,1H3,(H,30,36).

What are the key properties of 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 538.12 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 122445903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).