N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C28H29N7O4S — CID 3471736

About N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 3471736) has the molecular formula C28H29N7O4S and a molecular weight of 559.65 g/mol. Its IUPAC name is N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
• PubChem CID: 3471736
• Molecular Formula: C28H29N7O4S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.20
• IUPAC Name: N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
• SMILES: COc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnnn4-c4ccccc4OC)cc3)CC2)c1
• InChI: InChI=1S/C28H29N7O4S/c1-38-23-7-5-6-20(18-23)27(37)34-16-14-33(15-17-34)22-12-10-21(11-13-22)29-26(36)19-40-28-30-31-32-35(28)24-8-3-4-9-25(24)39-2/h3-13,18H,14-17,19H2,1-2H3,(H,29,36)
• InChIKey: ZLMGHUAPXUSASP-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?

The IUPAC name of N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 3471736) is N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

What is the SMILES notation for N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?

The canonical SMILES for N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1cccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4nnnn4-c4ccccc4OC)cc3)CC2)c1.

What is the InChIKey of N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?

The InChIKey is ZLMGHUAPXUSASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4S/c1-38-23-7-5-6-20(18-23)27(37)34-16-14-33(15-17-34)22-12-10-21(11-13-22)29-26(36)19-40-28-30-31-32-35(28)24-8-3-4-9-25(24)39-2/h3-13,18H,14-17,19H2,1-2H3,(H,29,36).

What are the key properties of N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?

N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 559.65 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 3471736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).