4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one

C27H29ClN4O3S — CID 152873274

About 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one

4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one (PubChem CID 152873274) has the molecular formula C27H29ClN4O3S and a molecular weight of 525.07 g/mol. Its IUPAC name is 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one
• PubChem CID: 152873274
• Molecular Formula: C27H29ClN4O3S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.16
• IUPAC Name: 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one
• SMILES: O=C(CC1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1)c1nnc(CCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C27H29ClN4O3S/c28-22-6-1-19(2-7-22)5-10-25-29-30-27(36-25)24(33)15-21-16-26(34)32(18-21)23-8-3-20(4-9-23)17-31-11-13-35-14-12-31/h1-4,6-9,21H,5,10-18H2
• InChIKey: TZUZXNFXRQYANQ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 75.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one?

The IUPAC name of 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one (CID 152873274) is 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one?

The canonical SMILES for 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one is O=C(CC1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1)c1nnc(CCc2ccc(Cl)cc2)s1.

What is the InChIKey of 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one?

The InChIKey is TZUZXNFXRQYANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3S/c28-22-6-1-19(2-7-22)5-10-25-29-30-27(36-25)24(33)15-21-16-26(34)32(18-21)23-8-3-20(4-9-23)17-31-11-13-35-14-12-31/h1-4,6-9,21H,5,10-18H2.

What are the key properties of 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one?

4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one has a molecular weight of 525.07 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 152873274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).