2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

C28H37N3O7S — CID 42748773

IUPAC2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C2SCC(C(=O)NCCN3CCCC3)N2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H37N3O7S/c1-34-21-9-8-18(14-22(21)35-2)28-31(20(17-39-28)26(32)29-10-13-30-11-6-7-12-30)27(33)19-15-23(36-3)25(38-5)24(16-19)37-4/h8-9,14-16,20,28H,6-7,10-13,17H2,1-5H3,(H,29,32)
InChIKeyYPLGTXBHHLGNBA-UHFFFAOYSA-N
MW559.69 g/mol
LogP3.20
Rot. Bonds11

About 2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide

2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 42748773) has the molecular formula C28H37N3O7S and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID42748773
Molecular FormulaC28H37N3O7S
Molecular Weight559.69 g/mol
Exact Mass559.24
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C2SCC(C(=O)NCCN3CCCC3)N2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H37N3O7S/c1-34-21-9-8-18(14-22(21)35-2)28-31(20(17-39-28)26(32)29-10-13-30-11-6-7-12-30)27(33)19-15-23(36-3)25(38-5)24(16-19)37-4/h8-9,14-16,20,28H,6-7,10-13,17H2,1-5H3,(H,29,32)
InChIKeyYPLGTXBHHLGNBA-UHFFFAOYSA-N
XLogP3.20
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,4R)-2-(3,4-dimethoxyphenyl)-3-propanoyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 7271182
N-benzyl-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42748764
2-ethyl-N-(2-piperidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749320
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 4530085
N-butyl-2-(4-tert-butylphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749107
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 5226971
ethyl 1-[2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carbonyl]piperidine-4-carboxylate
CID 42748769
N-(3,3-diphenylpropyl)-2-(furan-3-yl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42749372
3-(3,4-dimethoxybenzoyl)-2-phenyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 42744233
[2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42748782
2-(4-fluorophenyl)-3-(4-methylbenzoyl)-N-(2-piperidin-1-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 3997234
N-butyl-2-(3,4-dimethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 5002325

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide (CID 42748773) is 2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is COc1ccc(C2SCC(C(=O)NCCN3CCCC3)N2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is YPLGTXBHHLGNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7S/c1-34-21-9-8-18(14-22(21)35-2)28-31(20(17-39-28)26(32)29-10-13-30-11-6-7-12-30)27(33)19-15-23(36-3)25(38-5)24(16-19)37-4/h8-9,14-16,20,28H,6-7,10-13,17H2,1-5H3,(H,29,32).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide?
2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 42748773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).