N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide

C15H25N3O3S — CID 89273389

IUPACN-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCSC1
InChIInChI=1S/C15H25N3O3S/c1-11(2)13(17(4)14(20)8-16-9-19)7-12(3)15(21)18-5-6-22-10-18/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,16,19)/b12-7+/t13-/m1/s1
InChIKeyOYCQGWMJXADWQT-BWODNOAJSA-N
MW327.45 g/mol
LogP0.69
Rot. Bonds7

About N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide

N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide (PubChem CID 89273389) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide.

Molecular Properties

Compound NameN-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide
PubChem CID89273389
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC NameN-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCSC1
InChIInChI=1S/C15H25N3O3S/c1-11(2)13(17(4)14(20)8-16-9-19)7-12(3)15(21)18-5-6-22-10-18/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,16,19)/b12-7+/t13-/m1/s1
InChIKeyOYCQGWMJXADWQT-BWODNOAJSA-N
XLogP0.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide 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-[(E,3S)-6-(azepan-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273306
N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273312
N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 123910612
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine
CID 157167035
N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273131
(4S)-4-[(2-formamidoacetyl)-methylamino]-N,2,5-trimethylhex-2-enamide
CID 123780074
N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273315
N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine
CID 159886689
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684
benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
CID 160541168
(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 123156342

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide?
The IUPAC name of N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide (CID 89273389) is N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide.
What is the SMILES notation for N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide?
The canonical SMILES for N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCSC1.
What is the InChIKey of N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide?
The InChIKey is OYCQGWMJXADWQT-BWODNOAJSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-11(2)13(17(4)14(20)8-16-9-19)7-12(3)15(21)18-5-6-22-10-18/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,16,19)/b12-7+/t13-/m1/s1.
What are the key properties of N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide?
N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide has a molecular weight of 327.45 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide is sourced from PubChem (CID 89273389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).