2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

C27H36N2O5S — CID 42744456

IUPAC2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCCC1SCC(C(=O)NCCc2ccccc2)N1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H36N2O5S/c1-5-6-8-13-24-29(27(31)20-16-22(32-2)25(34-4)23(17-20)33-3)21(18-35-24)26(30)28-15-14-19-11-9-7-10-12-19/h7,9-12,16-17,21,24H,5-6,8,13-15,18H2,1-4H3,(H,28,30)
InChIKeySIWWEGBDHPSLPG-UHFFFAOYSA-N
MW500.66 g/mol
LogP4.54
Rot. Bonds12

About 2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42744456) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID42744456
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC Name2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCCC1SCC(C(=O)NCCc2ccccc2)N1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H36N2O5S/c1-5-6-8-13-24-29(27(31)20-16-22(32-2)25(34-4)23(17-20)33-3)21(18-35-24)26(30)28-15-14-19-11-9-7-10-12-19/h7,9-12,16-17,21,24H,5-6,8,13-15,18H2,1-4H3,(H,28,30)
InChIKeySIWWEGBDHPSLPG-UHFFFAOYSA-N
XLogP4.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxybenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pentyl-1,3-thiazolidine-4-carboxamide
CID 3942883
N-butyl-2-thiophen-2-yl-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42744205
N-benzyl-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42748764
methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
CID 42727813
methyl 3-(2,6-dimethoxybenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729387
3-(4-methoxybenzoyl)-2-(2-methylpropyl)-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 42748190
2-ethyl-N-(2-piperidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749320
N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749107
methyl 3-(naphthalene-2-carbonyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729362
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 4530085
N-benzyl-3-(2-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744445
3-(3,5-dimethoxybenzoyl)-N-ethoxy-2-pentyl-1,3-thiazolidine-4-carboxamide
CID 42744474

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (CID 42744456) is 2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is CCCCCC1SCC(C(=O)NCCc2ccccc2)N1C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is SIWWEGBDHPSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-5-6-8-13-24-29(27(31)20-16-22(32-2)25(34-4)23(17-20)33-3)21(18-35-24)26(30)28-15-14-19-11-9-7-10-12-19/h7,9-12,16-17,21,24H,5-6,8,13-15,18H2,1-4H3,(H,28,30).
What are the key properties of 2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 500.66 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42744456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).