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

C24H29ClN8O3 — CID 121434640

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

(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121434640) has the molecular formula C24H29ClN8O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 121434640
• Molecular Formula: C24H29ClN8O3
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.21
• IUPAC Name: (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCC(c3nnc(CN4CCOCC4)o3)CC2)n1
• InChI: InChI=1S/C24H29ClN8O3/c1-17-26-30-33(29-17)15-20-14-21(25)4-2-18(20)3-5-23(34)32-8-6-19(7-9-32)24-28-27-22(36-24)16-31-10-12-35-13-11-31/h2-5,14,19H,6-13,15-16H2,1H3/b5-3+
• InChIKey: WXALYQQXNDHNMV-HWKANZROSA-N
• XLogP: 2.32
• TPSA: 115.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 121434640) is (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCC(c3nnc(CN4CCOCC4)o3)CC2)n1.

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

The InChIKey is WXALYQQXNDHNMV-HWKANZROSA-N. The full InChI is InChI=1S/C24H29ClN8O3/c1-17-26-30-33(29-17)15-20-14-21(25)4-2-18(20)3-5-23(34)32-8-6-19(7-9-32)24-28-27-22(36-24)16-31-10-12-35-13-11-31/h2-5,14,19H,6-13,15-16H2,1H3/b5-3+.

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

(E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 513.00 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121434640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).