2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide

C27H36N2O3S — CID 3908953

IUPAC2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C(=O)N2C(C(=O)NCCC(C)C)CSC2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H36N2O3S/c1-18(2)15-16-28-24(30)23-17-33-26(20-7-11-21(12-8-20)27(3,4)5)29(23)25(31)19-9-13-22(32-6)14-10-19/h7-14,18,23,26H,15-17H2,1-6H3,(H,28,30)
InChIKeyVFOCQSZCHQYPHH-UHFFFAOYSA-N
MW468.66 g/mol
LogP5.41
Rot. Bonds7

About 2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide

2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3908953) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
PubChem CID3908953
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC Name2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C(=O)N2C(C(=O)NCCC(C)C)CSC2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H36N2O3S/c1-18(2)15-16-28-24(30)23-17-33-26(20-7-11-21(12-8-20)27(3,4)5)29(23)25(31)19-9-13-22(32-6)14-10-19/h7-14,18,23,26H,15-17H2,1-6H3,(H,28,30)
InChIKeyVFOCQSZCHQYPHH-UHFFFAOYSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide (CID 3908953) is 2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide is COc1ccc(C(=O)N2C(C(=O)NCCC(C)C)CSC2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is VFOCQSZCHQYPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-18(2)15-16-28-24(30)23-17-33-26(20-7-11-21(12-8-20)27(3,4)5)29(23)25(31)19-9-13-22(32-6)14-10-19/h7-14,18,23,26H,15-17H2,1-6H3,(H,28,30).
What are the key properties of 2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 468.66 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(4-methoxybenzoyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3908953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).