4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

C28H38N6O5S — CID 142186041

About 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 142186041) has the molecular formula C28H38N6O5S and a molecular weight of 570.72 g/mol. Its IUPAC name is 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
• PubChem CID: 142186041
• Molecular Formula: C28H38N6O5S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.26
• IUPAC Name: 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
• SMILES: C=S(c1ccc(OCCCn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1)C1(C(N)=O)CCN(CCOC)CC1
• InChI: InChI=1S/C28H38N6O5S/c1-36-19-17-33-15-12-28(13-16-33,27(29)35)40(4)23-9-7-22(8-10-23)39-18-5-14-34-31-26(30-32-34)21-6-11-24(37-2)25(20-21)38-3/h6-11,20H,4-5,12-19H2,1-3H3,(H2,29,35)
• InChIKey: JSWCEDKNPRVHBV-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide?

The IUPAC name of 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide (CID 142186041) is 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide.

What is the SMILES notation for 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide?

The canonical SMILES for 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide is C=S(c1ccc(OCCCn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1)C1(C(N)=O)CCN(CCOC)CC1.

What is the InChIKey of 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide?

The InChIKey is JSWCEDKNPRVHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O5S/c1-36-19-17-33-15-12-28(13-16-33,27(29)35)40(4)23-9-7-22(8-10-23)39-18-5-14-34-31-26(30-32-34)21-6-11-24(37-2)25(20-21)38-3/h6-11,20H,4-5,12-19H2,1-3H3,(H2,29,35).

What are the key properties of 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide?

4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 570.72 g/mol, XLogP of 2.85, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]propoxy]phenyl]-methylidene-λ4-sulfanyl]-1-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 142186041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).