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

C27H31ClN6O2S — CID 139538614

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

N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 139538614) has the molecular formula C27H31ClN6O2S and a molecular weight of 539.11 g/mol. Its IUPAC name is N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 139538614
• Molecular Formula: C27H31ClN6O2S
• Molecular Weight: 539.11 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: NC1CCN(Cc2ccc(N3CC(NC(=O)c4nnc(CCc5ccc(Cl)cc5)s4)CC3=O)cc2)CC1
• InChI: InChI=1S/C27H31ClN6O2S/c28-20-6-1-18(2-7-20)5-10-24-31-32-27(37-24)26(36)30-22-15-25(35)34(17-22)23-8-3-19(4-9-23)16-33-13-11-21(29)12-14-33/h1-4,6-9,21-22H,5,10-17,29H2,(H,30,36)
• InChIKey: DROHHNHDUYNRJF-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.11
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 139538614) is N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide is NC1CCN(Cc2ccc(N3CC(NC(=O)c4nnc(CCc5ccc(Cl)cc5)s4)CC3=O)cc2)CC1.

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

The InChIKey is DROHHNHDUYNRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2S/c28-20-6-1-18(2-7-20)5-10-24-31-32-27(37-24)26(36)30-22-15-25(35)34(17-22)23-8-3-19(4-9-23)16-33-13-11-21(29)12-14-33/h1-4,6-9,21-22H,5,10-17,29H2,(H,30,36).

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

N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 539.11 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 139538614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).