3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide

C23H36N2O4S — CID 42744473

IUPAC3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCC1SCC(C(=O)NC(C)C(C)C)N1C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H36N2O4S/c1-7-8-9-10-21-25(20(14-30-21)22(26)24-16(4)15(2)3)23(27)17-11-18(28-5)13-19(12-17)29-6/h11-13,15-16,20-21H,7-10,14H2,1-6H3,(H,24,26)
InChIKeyOVDIEDQFHYKONQ-UHFFFAOYSA-N
MW436.62 g/mol
LogP4.33
Rot. Bonds10

About 3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide

3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide (PubChem CID 42744473) has the molecular formula C23H36N2O4S and a molecular weight of 436.62 g/mol. Its IUPAC name is 3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide
PubChem CID42744473
Molecular FormulaC23H36N2O4S
Molecular Weight436.62 g/mol
Exact Mass436.24
IUPAC Name3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCC1SCC(C(=O)NC(C)C(C)C)N1C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H36N2O4S/c1-7-8-9-10-21-25(20(14-30-21)22(26)24-16(4)15(2)3)23(27)17-11-18(28-5)13-19(12-17)29-6/h11-13,15-16,20-21H,7-10,14H2,1-6H3,(H,24,26)
InChIKeyOVDIEDQFHYKONQ-UHFFFAOYSA-N
XLogP4.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethoxybenzoyl)-N-ethoxy-2-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744474
methyl 3-(naphthalene-2-carbonyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729362
2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42744456
methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729361
methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729383
methyl 3-(2,6-dimethoxybenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729387
N-tert-butyl-3-(4-methylbenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide
CID 3349910
N-(4-fluorophenyl)-3-(4-methylbenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744453
methyl 2-pentyl-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729353
methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
CID 42727813
methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729354
methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 93096262

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide (CID 42744473) is 3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide is CCCCCC1SCC(C(=O)NC(C)C(C)C)N1C(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is OVDIEDQFHYKONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4S/c1-7-8-9-10-21-25(20(14-30-21)22(26)24-16(4)15(2)3)23(27)17-11-18(28-5)13-19(12-17)29-6/h11-13,15-16,20-21H,7-10,14H2,1-6H3,(H,24,26).
What are the key properties of 3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide?
3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 436.62 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxybenzoyl)-N-(3-methylbutan-2-yl)-2-pentyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42744473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).