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

C25H26ClN5O3S — CID 46331057

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

N-(4-chlorophenyl)-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46331057) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46331057
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-(4-chlorophenyl)-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccccc1CNC(=O)CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)CC1
• InChI: InChI=1S/C25H26ClN5O3S/c1-16-4-2-3-5-18(16)15-27-21(32)14-17-10-12-31(13-11-17)25(34)24-30-29-23(35-24)22(33)28-20-8-6-19(26)7-9-20/h2-9,17H,10-15H2,1H3,(H,27,32)(H,28,33)
• InChIKey: RKPOQVYIHFQMFR-UHFFFAOYSA-N
• XLogP: 4.31
• 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	512.04
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 46331057) is N-(4-chlorophenyl)-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(4-chlorophenyl)-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1CNC(=O)CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)CC1.

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

The InChIKey is RKPOQVYIHFQMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-16-4-2-3-5-18(16)15-27-21(32)14-17-10-12-31(13-11-17)25(34)24-30-29-23(35-24)22(33)28-20-8-6-19(26)7-9-20/h2-9,17H,10-15H2,1H3,(H,27,32)(H,28,33).

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

N-(4-chlorophenyl)-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 512.04 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46331057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).