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

C27H36FN7O3S — CID 58795841

IUPAC2-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
SMILESCCN1C(=O)C(CCNc2cccc(N(C)C(=O)CN3CCC(F)CC3)c2)SC1CC(C#N)C(=O)NCC#N
InChIInChI=1S/C27H36FN7O3S/c1-3-35-25(15-19(17-30)26(37)32-12-10-29)39-23(27(35)38)7-11-31-21-5-4-6-22(16-21)33(2)24(36)18-34-13-8-20(28)9-14-34/h4-6,16,19-20,23,25,31H,3,7-9,11-15,18H2,1-2H3,(H,32,37)
InChIKeyVVTXGYKRAMKMEL-UHFFFAOYSA-N
MW557.70 g/mol
LogP2.34
Rot. Bonds12

About 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

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 (PubChem CID 58795841) has the molecular formula C27H36FN7O3S and a molecular weight of 557.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID58795841
Molecular FormulaC27H36FN7O3S
Molecular Weight557.70 g/mol
Exact Mass557.26
IUPAC Name2-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
SMILESCCN1C(=O)C(CCNc2cccc(N(C)C(=O)CN3CCC(F)CC3)c2)SC1CC(C#N)C(=O)NCC#N
InChIInChI=1S/C27H36FN7O3S/c1-3-35-25(15-19(17-30)26(37)32-12-10-29)39-23(27(35)38)7-11-31-21-5-4-6-22(16-21)33(2)24(36)18-34-13-8-20(28)9-14-34/h4-6,16,19-20,23,25,31H,3,7-9,11-15,18H2,1-2H3,(H,32,37)
InChIKeyVVTXGYKRAMKMEL-UHFFFAOYSA-N
XLogP2.34
TPSA132.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)C(CCNc2cccc(N(C)C(=O)CN3CCC(F)CC3)c2)SC1CC(C#N)C(=O)NCC#N.
What is the InChIKey of 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?
The InChIKey is VVTXGYKRAMKMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O3S/c1-3-35-25(15-19(17-30)26(37)32-12-10-29)39-23(27(35)38)7-11-31-21-5-4-6-22(16-21)33(2)24(36)18-34-13-8-20(28)9-14-34/h4-6,16,19-20,23,25,31H,3,7-9,11-15,18H2,1-2H3,(H,32,37).
What are the key properties of 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?
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 has a molecular weight of 557.70 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58795841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).