(4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide

C21H30N2O2S — CID 52846319

IUPAC(4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CSCN1C(=O)/C=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H30N2O2S/c1-20(2,3)16-10-7-15(8-11-16)9-12-18(24)23-14-26-13-17(23)19(25)22-21(4,5)6/h7-12,17H,13-14H2,1-6H3,(H,22,25)/b12-9+/t17-/m1/s1
InChIKeyBMRFNQBFEWCNTR-XLNAKTSKSA-N
MW374.55 g/mol
LogP3.81
Rot. Bonds3

About (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide

(4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 52846319) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
PubChem CID52846319
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name(4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CSCN1C(=O)/C=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H30N2O2S/c1-20(2,3)16-10-7-15(8-11-16)9-12-18(24)23-14-26-13-17(23)19(25)22-21(4,5)6/h7-12,17H,13-14H2,1-6H3,(H,22,25)/b12-9+/t17-/m1/s1
InChIKeyBMRFNQBFEWCNTR-XLNAKTSKSA-N
XLogP3.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide 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

N-tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,3-thiazolidine-4-carboxamide
CID 60618098
(4S)-N-tert-butyl-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxamide
CID 95206426
N-(1-phenylethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 86809261
4-[4-(tert-butylcarbamoyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183811
3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 4517918
3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359361
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 60609103
(4S)-N-tert-butyl-3-[2-(5-methylthiophen-2-yl)acetyl]-1,3-thiazolidine-4-carboxamide
CID 95206484
N-butan-2-yl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 60609283
(4S)-N-tert-butyl-3-(5-tert-butyl-1,2-oxazole-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 97318087
N-[(4-fluorophenyl)methyl]-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 86809176
(4R)-N-tert-butyl-3-(3-propan-2-yloxypropanoyl)-1,3-thiazolidine-4-carboxamide
CID 95206466

Frequently Asked Questions

What is the IUPAC name of (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide (CID 52846319) is (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide is CC(C)(C)NC(=O)[C@H]1CSCN1C(=O)/C=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is BMRFNQBFEWCNTR-XLNAKTSKSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-20(2,3)16-10-7-15(8-11-16)9-12-18(24)23-14-26-13-17(23)19(25)22-21(4,5)6/h7-12,17H,13-14H2,1-6H3,(H,22,25)/b12-9+/t17-/m1/s1.
What are the key properties of (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide?
(4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 374.55 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-tert-butyl-3-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 52846319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).