[(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone

C23H25ClN4OS — CID 95814467

About [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone

[(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (PubChem CID 95814467) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
• PubChem CID: 95814467
• Molecular Formula: C23H25ClN4OS
• Molecular Weight: 441.00 g/mol
• Exact Mass: 440.14
• IUPAC Name: [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
• SMILES: CCc1nnsc1C(=O)N1CCC[C@H](c2cc(Cc3cccc(Cl)c3)cc(C)n2)C1
• InChI: InChI=1S/C23H25ClN4OS/c1-3-20-22(30-27-26-20)23(29)28-9-5-7-18(14-28)21-13-17(10-15(2)25-21)11-16-6-4-8-19(24)12-16/h4,6,8,10,12-13,18H,3,5,7,9,11,14H2,1-2H3/t18-/m0/s1
• InChIKey: JLHZUGPCSRDHNM-SFHVURJKSA-N
• XLogP: 5.07
• TPSA: 58.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.00
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?

The IUPAC name of [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (CID 95814467) is [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.

What is the SMILES notation for [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?

The canonical SMILES for [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is CCc1nnsc1C(=O)N1CCC[C@H](c2cc(Cc3cccc(Cl)c3)cc(C)n2)C1.

What is the InChIKey of [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?

The InChIKey is JLHZUGPCSRDHNM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-3-20-22(30-27-26-20)23(29)28-9-5-7-18(14-28)21-13-17(10-15(2)25-21)11-16-6-4-8-19(24)12-16/h4,6,8,10,12-13,18H,3,5,7,9,11,14H2,1-2H3/t18-/m0/s1.

What are the key properties of [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?

[(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone has a molecular weight of 441.00 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is sourced from PubChem (CID 95814467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).