2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide

C33H32ClN5O6S — CID 167171402

About 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide

2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 167171402) has the molecular formula C33H32ClN5O6S and a molecular weight of 662.17 g/mol. Its IUPAC name is 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 167171402
• Molecular Formula: C33H32ClN5O6S
• Molecular Weight: 662.17 g/mol
• Exact Mass: 661.18
• IUPAC Name: 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(COc2ccc(C(=O)NCCCn3cc(-c4ncc(C(N)=O)s4)cn3)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H32ClN5O6S/c1-42-24-8-4-21(5-9-24)19-44-27-13-12-26(29(34)30(27)45-20-22-6-10-25(43-2)11-7-22)32(41)36-14-3-15-39-18-23(16-38-39)33-37-17-28(46-33)31(35)40/h4-13,16-18H,3,14-15,19-20H2,1-2H3,(H2,35,40)(H,36,41)
• InChIKey: WBYWKDHSEVEMFH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.17
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide (CID 167171402) is 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide is COc1ccc(COc2ccc(C(=O)NCCCn3cc(-c4ncc(C(N)=O)s4)cn3)c(Cl)c2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is WBYWKDHSEVEMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O6S/c1-42-24-8-4-21(5-9-24)19-44-27-13-12-26(29(34)30(27)45-20-22-6-10-25(43-2)11-7-22)32(41)36-14-3-15-39-18-23(16-38-39)33-37-17-28(46-33)31(35)40/h4-13,16-18H,3,14-15,19-20H2,1-2H3,(H2,35,40)(H,36,41).

What are the key properties of 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide?

2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 662.17 g/mol, XLogP of 5.75, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]propyl]pyrazol-4-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167171402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).