N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane

C27H33ClN6O2S — CID 161234104

About N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane

N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane (PubChem CID 161234104) has the molecular formula C27H33ClN6O2S and a molecular weight of 541.12 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane.

Molecular Properties

• Compound Name: N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane
• PubChem CID: 161234104
• Molecular Formula: C27H33ClN6O2S
• Molecular Weight: 541.12 g/mol
• Exact Mass: 540.21
• IUPAC Name: N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane
• SMILES: C.O=C(Nc1nnc(CCc2ccc(Cl)cc2)s1)C1CC(=O)N(c2ccc(CN3CCNCC3)cc2)C1
• InChI: InChI=1S/C26H29ClN6O2S.CH4/c27-21-6-1-18(2-7-21)5-10-23-30-31-26(36-23)29-25(35)20-15-24(34)33(17-20)22-8-3-19(4-9-22)16-32-13-11-28-12-14-32;/h1-4,6-9,20,28H,5,10-17H2,(H,29,31,35);1H4
• InChIKey: UZDHBVQFLYTSHD-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 90.46 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	541.12
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane?

The IUPAC name of N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane (CID 161234104) is N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane.

What is the SMILES notation for N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane?

The canonical SMILES for N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane is C.O=C(Nc1nnc(CCc2ccc(Cl)cc2)s1)C1CC(=O)N(c2ccc(CN3CCNCC3)cc2)C1.

What is the InChIKey of N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane?

The InChIKey is UZDHBVQFLYTSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2S.CH4/c27-21-6-1-18(2-7-21)5-10-23-30-31-26(36-23)29-25(35)20-15-24(34)33(17-20)22-8-3-19(4-9-22)16-32-13-11-28-12-14-32;/h1-4,6-9,20,28H,5,10-17H2,(H,29,31,35);1H4.

What are the key properties of N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane?

N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane has a molecular weight of 541.12 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane is sourced from PubChem (CID 161234104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).