3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C22H26ClN7O2 — CID 123825628

About 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 123825628) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 123825628
• Molecular Formula: C22H26ClN7O2
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.18
• IUPAC Name: 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCC(c3nnc(C(C)C)o3)CC2)n1
• InChI: InChI=1S/C22H26ClN7O2/c1-14(2)21-25-26-22(32-21)17-8-10-29(11-9-17)20(31)7-5-16-4-6-19(23)12-18(16)13-30-27-15(3)24-28-30/h4-7,12,14,17H,8-11,13H2,1-3H3
• InChIKey: LOYBPYVXUZSLQR-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 102.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 123825628) is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCC(c3nnc(C(C)C)o3)CC2)n1.

What is the InChIKey of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is LOYBPYVXUZSLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-14(2)21-25-26-22(32-21)17-8-10-29(11-9-17)20(31)7-5-16-4-6-19(23)12-18(16)13-30-27-15(3)24-28-30/h4-7,12,14,17H,8-11,13H2,1-3H3.

What are the key properties of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 455.95 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123825628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).