(3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide

C28H32ClN5O2S — CID 122445895

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

(3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122445895) has the molecular formula C28H32ClN5O2S and a molecular weight of 538.12 g/mol. Its IUPAC name is (3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 122445895
• Molecular Formula: C28H32ClN5O2S
• Molecular Weight: 538.12 g/mol
• Exact Mass: 537.20
• IUPAC Name: (3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CC1CCN(Cc2ccc(N3C[C@@H](C(=O)Nc4nnc(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)34-18-22(16-26(34)35)27(36)30-28-32-31-25(37-28)11-6-20-2-7-23(29)8-3-20/h2-5,7-10,19,22H,6,11-18H2,1H3,(H,30,32,36)/t22-/m0/s1
• InChIKey: LLHLQWFBTNARBJ-QFIPXVFZSA-N
• XLogP: 5.20
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.12
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122445895) is (3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide is CC1CCN(Cc2ccc(N3C[C@@H](C(=O)Nc4nnc(CCc5ccc(Cl)cc5)s4)CC3=O)cc2)CC1.

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

The InChIKey is LLHLQWFBTNARBJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32ClN5O2S/c1-19-12-14-33(15-13-19)17-21-4-9-24(10-5-21)34-18-22(16-26(34)35)27(36)30-28-32-31-25(37-28)11-6-20-2-7-23(29)8-3-20/h2-5,7-10,19,22H,6,11-18H2,1H3,(H,30,32,36)/t22-/m0/s1.

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

(3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 538.12 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122445895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).