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

C25H32FN5O3S — CID 58795873

IUPACN-[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
SMILESC#CCNC(=O)C(C#N)CC1SC(CCNc2ccc(F)c(NC(=O)C(C)(C)C)c2)C(=O)N1CC
InChIInChI=1S/C25H32FN5O3S/c1-6-11-29-22(32)16(15-27)13-21-31(7-2)23(33)20(35-21)10-12-28-17-8-9-18(26)19(14-17)30-24(34)25(3,4)5/h1,8-9,14,16,20-21,28H,7,10-13H2,2-5H3,(H,29,32)(H,30,34)
InChIKeyOXLPPPFBPNFMJJ-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.18
Rot. Bonds10

About 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

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 (PubChem CID 58795873) has the molecular formula C25H32FN5O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58795873
Molecular FormulaC25H32FN5O3S
Molecular Weight501.63 g/mol
Exact Mass501.22
IUPAC NameN-[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
SMILESC#CCNC(=O)C(C#N)CC1SC(CCNc2ccc(F)c(NC(=O)C(C)(C)C)c2)C(=O)N1CC
InChIInChI=1S/C25H32FN5O3S/c1-6-11-29-22(32)16(15-27)13-21-31(7-2)23(33)20(35-21)10-12-28-17-8-9-18(26)19(14-17)30-24(34)25(3,4)5/h1,8-9,14,16,20-21,28H,7,10-13H2,2-5H3,(H,29,32)(H,30,34)
InChIKeyOXLPPPFBPNFMJJ-UHFFFAOYSA-N
XLogP3.18
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCNC(=O)C(C#N)CC1SC(CCNc2ccc(F)c(NC(=O)C(C)(C)C)c2)C(=O)N1CC.
What is the InChIKey of 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?
The InChIKey is OXLPPPFBPNFMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3S/c1-6-11-29-22(32)16(15-27)13-21-31(7-2)23(33)20(35-21)10-12-28-17-8-9-18(26)19(14-17)30-24(34)25(3,4)5/h1,8-9,14,16,20-21,28H,7,10-13H2,2-5H3,(H,29,32)(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 501.63 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58795873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).