N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C24H23ClFN5O3S — CID 46330891

About N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330891) has the molecular formula C24H23ClFN5O3S and a molecular weight of 516.00 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46330891
• Molecular Formula: C24H23ClFN5O3S
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.12
• IUPAC Name: N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1)NCc1cccc(F)c1
• InChI: InChI=1S/C24H23ClFN5O3S/c25-17-4-2-6-19(13-17)28-21(33)22-29-30-23(35-22)24(34)31-9-7-15(8-10-31)12-20(32)27-14-16-3-1-5-18(26)11-16/h1-6,11,13,15H,7-10,12,14H2,(H,27,32)(H,28,33)
• InChIKey: PJCGRUWFSODLJI-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 46330891) is N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1)NCc1cccc(F)c1.

What is the InChIKey of N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is PJCGRUWFSODLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3S/c25-17-4-2-6-19(13-17)28-21(33)22-29-30-23(35-22)24(34)31-9-7-15(8-10-31)12-20(32)27-14-16-3-1-5-18(26)11-16/h1-6,11,13,15H,7-10,12,14H2,(H,27,32)(H,28,33).

What are the key properties of N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 516.00 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-5-[4-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).