butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

C20H27N3O3S — CID 3561948

IUPACbutyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H27N3O3S/c1-4-5-10-26-19(24)17-13-27-18(11-14(2)3)23(17)20(25)22-16-8-6-15(12-21)7-9-16/h6-9,14,17-18H,4-5,10-11,13H2,1-3H3,(H,22,25)
InChIKeySRGUDWBZWNTQEL-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.22
Rot. Bonds7

About butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 3561948) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
PubChem CID3561948
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Namebutyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H27N3O3S/c1-4-5-10-26-19(24)17-13-27-18(11-14(2)3)23(17)20(25)22-16-8-6-15(12-21)7-9-16/h6-9,14,17-18H,4-5,10-11,13H2,1-3H3,(H,22,25)
InChIKeySRGUDWBZWNTQEL-UHFFFAOYSA-N
XLogP4.22
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7301832
butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 5154107
butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7232189
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
3-[(4-cyanophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780153
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
propyl 3-(2-methoxybenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745536
propyl (2R,4S)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249232
propyl (2R,4R)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249231
propyl (2S,4S)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249234
butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (CID 3561948) is butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(CC(C)C)N1C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is SRGUDWBZWNTQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-5-10-26-19(24)17-13-27-18(11-14(2)3)23(17)20(25)22-16-8-6-15(12-21)7-9-16/h6-9,14,17-18H,4-5,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 3561948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).