3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide

C22H26ClN5O3S — CID 59202954

IUPAC3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C#N)CC1SC(CCNc2cccc(NC(=O)CCl)c2)C(=O)N1CC
InChIInChI=1S/C22H26ClN5O3S/c1-3-9-26-21(30)15(14-24)11-20-28(4-2)22(31)18(32-20)8-10-25-16-6-5-7-17(12-16)27-19(29)13-23/h1,5-7,12,15,18,20,25H,4,8-11,13H2,2H3,(H,26,30)(H,27,29)
InChIKeyUOUZQHAGUAYVJW-UHFFFAOYSA-N
MW476.00 g/mol
LogP2.24
Rot. Bonds11

About 3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide

3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide (PubChem CID 59202954) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide
PubChem CID59202954
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Name3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C#N)CC1SC(CCNc2cccc(NC(=O)CCl)c2)C(=O)N1CC
InChIInChI=1S/C22H26ClN5O3S/c1-3-9-26-21(30)15(14-24)11-20-28(4-2)22(31)18(32-20)8-10-25-16-6-5-7-17(12-16)27-19(29)13-23/h1,5-7,12,15,18,20,25H,4,8-11,13H2,2H3,(H,26,30)(H,27,29)
InChIKeyUOUZQHAGUAYVJW-UHFFFAOYSA-N
XLogP2.24
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[[2-(4-fluoropiperidin-1-yl)acetyl]-methylamino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide
CID 58795841
N-[5-[2-[2-[2-cyano-3-oxo-3-(prop-2-ynylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]-2-fluorophenyl]-2,2-dimethylpropanamide
CID 58795873
2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide
CID 59202890
3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide
CID 59202911
N-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide
CID 59202918
2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide
CID 59202935
2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2,2,2-trifluoroacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]-N-prop-2-ynylpropanamide
CID 59202945
3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide
CID 59202949
N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide
CID 59202959
2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide
CID 59202977
N-[3-[2-[2-[2-cyano-3-(2-fluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide
CID 59202997
2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 59203011

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide?
The IUPAC name of 3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide (CID 59202954) is 3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C#N)CC1SC(CCNc2cccc(NC(=O)CCl)c2)C(=O)N1CC.
What is the InChIKey of 3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide?
The InChIKey is UOUZQHAGUAYVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-3-9-26-21(30)15(14-24)11-20-28(4-2)22(31)18(32-20)8-10-25-16-6-5-7-17(12-16)27-19(29)13-23/h1,5-7,12,15,18,20,25H,4,8-11,13H2,2H3,(H,26,30)(H,27,29).
What are the key properties of 3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide?
3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide has a molecular weight of 476.00 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-[(2-chloroacetyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-prop-2-ynylpropanamide is sourced from PubChem (CID 59202954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).