N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

C33H48N2O5S — CID 42745740

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42745740) has the molecular formula C33H48N2O5S and a molecular weight of 584.82 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
• PubChem CID: 42745740
• Molecular Formula: C33H48N2O5S
• Molecular Weight: 584.82 g/mol
• Exact Mass: 584.33
• IUPAC Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)C2CSCN2C(=O)c2cc(OC)cc(OC)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C33H48N2O5S/c1-9-32(3,4)24-13-14-29(27(19-24)33(5,6)10-2)40-16-12-11-15-34-30(36)28-21-41-22-35(28)31(37)23-17-25(38-7)20-26(18-23)39-8/h13-14,17-20,28H,9-12,15-16,21-22H2,1-8H3,(H,34,36)
• InChIKey: UVIOLMSYLONGEY-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.82
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (CID 42745740) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)C2CSCN2C(=O)c2cc(OC)cc(OC)c2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

The InChIKey is UVIOLMSYLONGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O5S/c1-9-32(3,4)24-13-14-29(27(19-24)33(5,6)10-2)40-16-12-11-15-34-30(36)28-21-41-22-35(28)31(37)23-17-25(38-7)20-26(18-23)39-8/h13-14,17-20,28H,9-12,15-16,21-22H2,1-8H3,(H,34,36).

What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 584.82 g/mol, XLogP of 6.57, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42745740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).