2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid

C20H22FN5O3S — CID 11154679

About 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid

2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid (PubChem CID 11154679) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid
• PubChem CID: 11154679
• Molecular Formula: C20H22FN5O3S
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.14
• IUPAC Name: 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1nnnc1/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
• InChI: InChI=1S/C20H22FN5O3S/c21-15-4-2-1-3-14(15)19(20(29)12-5-6-12)25-8-7-16(30)13(10-25)9-17-22-23-24-26(17)11-18(27)28/h1-4,9,12,16,19,30H,5-8,10-11H2,(H,27,28)/b13-9+
• InChIKey: HUSZQOBXNLUTBH-UKTHLTGXSA-N
• XLogP: 2.00
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid?

The IUPAC name of 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid (CID 11154679) is 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid?

The canonical SMILES for 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.

What is the InChIKey of 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid?

The InChIKey is HUSZQOBXNLUTBH-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c21-15-4-2-1-3-14(15)19(20(29)12-5-6-12)25-8-7-16(30)13(10-25)9-17-22-23-24-26(17)11-18(27)28/h1-4,9,12,16,19,30H,5-8,10-11H2,(H,27,28)/b13-9+.

What are the key properties of 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid?

2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 11154679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).