S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate

C32H34FN7O3S — CID 87568406

About S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate (PubChem CID 87568406) has the molecular formula C32H34FN7O3S and a molecular weight of 615.74 g/mol. Its IUPAC name is S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate.

Molecular Properties

• Compound Name: S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
• PubChem CID: 87568406
• Molecular Formula: C32H34FN7O3S
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.24
• IUPAC Name: S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
• SMILES: COc1ccc(Cn2nnnc2Cn2ccc(/C=C3\CN(C(C(=O)C4CC4)c4ccccc4F)CCC3SC(C)=O)n2)cc1
• InChI: InChI=1S/C32H34FN7O3S/c1-21(41)44-29-14-15-38(31(32(42)23-9-10-23)27-5-3-4-6-28(27)33)19-24(29)17-25-13-16-39(35-25)20-30-34-36-37-40(30)18-22-7-11-26(43-2)12-8-22/h3-8,11-13,16-17,23,29,31H,9-10,14-15,18-20H2,1-2H3/b24-17+
• InChIKey: IIZFPIZAANVPDZ-JJIBRWJFSA-N
• XLogP: 4.57
• TPSA: 108.03 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?

The IUPAC name of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate (CID 87568406) is S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate.

What is the SMILES notation for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?

The canonical SMILES for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate is COc1ccc(Cn2nnnc2Cn2ccc(/C=C3\CN(C(C(=O)C4CC4)c4ccccc4F)CCC3SC(C)=O)n2)cc1.

What is the InChIKey of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?

The InChIKey is IIZFPIZAANVPDZ-JJIBRWJFSA-N. The full InChI is InChI=1S/C32H34FN7O3S/c1-21(41)44-29-14-15-38(31(32(42)23-9-10-23)27-5-3-4-6-28(27)33)19-24(29)17-25-13-16-39(35-25)20-30-34-36-37-40(30)18-22-7-11-26(43-2)12-8-22/h3-8,11-13,16-17,23,29,31H,9-10,14-15,18-20H2,1-2H3/b24-17+.

What are the key properties of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate?

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate has a molecular weight of 615.74 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87568406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).