5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine

C26H33ClFN7O — CID 24850020

About 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine

5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 24850020) has the molecular formula C26H33ClFN7O and a molecular weight of 514.05 g/mol. Its IUPAC name is 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 24850020
• Molecular Formula: C26H33ClFN7O
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.24
• IUPAC Name: 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine
• SMILES: CC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C26H33ClFN7O/c1-3-20-16-34(24-7-6-23(30-17(24)2)25-31-32-26(29)36-25)12-13-35(20)21-8-10-33(11-9-21)15-18-4-5-19(27)14-22(18)28/h4-7,14,20-21H,3,8-13,15-16H2,1-2H3,(H2,29,32)/t20-/m0/s1
• InChIKey: UMXUTOZVPXOLJU-FQEVSTJZSA-N
• XLogP: 4.38
• TPSA: 87.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine?

The IUPAC name of 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 24850020) is 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine.

What is the SMILES notation for 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine?

The canonical SMILES for 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine is CC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine?

The InChIKey is UMXUTOZVPXOLJU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33ClFN7O/c1-3-20-16-34(24-7-6-23(30-17(24)2)25-31-32-26(29)36-25)12-13-35(20)21-8-10-33(11-9-21)15-18-4-5-19(27)14-22(18)28/h4-7,14,20-21H,3,8-13,15-16H2,1-2H3,(H2,29,32)/t20-/m0/s1.

What are the key properties of 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine?

5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 514.05 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 24850020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).