[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C34H39N5O7S — CID 5092648

About [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 5092648) has the molecular formula C34H39N5O7S and a molecular weight of 661.78 g/mol. Its IUPAC name is [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 5092648
• Molecular Formula: C34H39N5O7S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.26
• IUPAC Name: [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)c(OC)c1
• InChI: InChI=1S/C34H39N5O7S/c1-43-28-11-6-25(31(20-28)45-3)21-36(14-13-24-5-12-30(44-2)32(19-24)46-4)22-33-35-29(23-47-33)34(40)38-17-15-37(16-18-38)26-7-9-27(10-8-26)39(41)42/h5-12,19-20,23H,13-18,21-22H2,1-4H3
• InChIKey: WWTYSXYIPBNBMP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 119.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 5092648) is [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)c(OC)c1.

What is the InChIKey of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is WWTYSXYIPBNBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O7S/c1-43-28-11-6-25(31(20-28)45-3)21-36(14-13-24-5-12-30(44-2)32(19-24)46-4)22-33-35-29(23-47-33)34(40)38-17-15-37(16-18-38)26-7-9-27(10-8-26)39(41)42/h5-12,19-20,23H,13-18,21-22H2,1-4H3.

What are the key properties of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 661.78 g/mol, XLogP of 5.29, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5092648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).