3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C22H26ClN7O2 — CID 154065479

About 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 154065479) 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-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 154065479
• 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-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCN(Cc3coc(C)n3)C[C@H]2C)n1
• InChI: InChI=1S/C22H26ClN7O2/c1-15-11-28(13-21-14-32-17(3)24-21)8-9-29(15)22(31)7-5-18-4-6-20(23)10-19(18)12-30-26-16(2)25-27-30/h4-7,10,14-15H,8-9,11-13H2,1-3H3/t15-/m1/s1
• InChIKey: XEOAMJGQKUAVRH-OAHLLOKOSA-N
• XLogP: 2.73
• TPSA: 93.18 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	2.73
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-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 154065479) is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCN(Cc3coc(C)n3)C[C@H]2C)n1.

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

The InChIKey is XEOAMJGQKUAVRH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-15-11-28(13-21-14-32-17(3)24-21)8-9-29(15)22(31)7-5-18-4-6-20(23)10-19(18)12-30-26-16(2)25-27-30/h4-7,10,14-15H,8-9,11-13H2,1-3H3/t15-/m1/s1.

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

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 455.95 g/mol, XLogP of 2.73, 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-[(2R)-2-methyl-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154065479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).