3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C25H32N6O3S — CID 44579205

IUPAC3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESCCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(C(=O)NCCCN3CCCC3)c2)c(=O)n1CC
InChIInChI=1S/C25H32N6O3S/c1-3-27-23(33)20(16-26)25-31(4-2)24(34)21(35-25)17-29-19-10-7-9-18(15-19)22(32)28-11-8-14-30-12-5-6-13-30/h7,9-10,15,17,29H,3-6,8,11-14H2,1-2H3,(H,27,33)(H,28,32)/b21-17+,25-20-
InChIKeyDYCWWYFWOMGIRJ-UGFCBVJVSA-N
MW496.64 g/mol
LogP0.81
Rot. Bonds10

About 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide

3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 44579205) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID44579205
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESCCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(C(=O)NCCCN3CCCC3)c2)c(=O)n1CC
InChIInChI=1S/C25H32N6O3S/c1-3-27-23(33)20(16-26)25-31(4-2)24(34)21(35-25)17-29-19-10-7-9-18(15-19)22(32)28-11-8-14-30-12-5-6-13-30/h7,9-10,15,17,29H,3-6,8,11-14H2,1-2H3,(H,27,33)(H,28,32)/b21-17+,25-20-
InChIKeyDYCWWYFWOMGIRJ-UGFCBVJVSA-N
XLogP0.81
TPSA119.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide with MolForge

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Related Compounds

2-cyano-2-(3-ethyl-4-oxo-5-((4-(2-(pyrrolidin-1-yl)ethyl)phenylamino)methylene)thiazolidin-2-ylidene)-N-(2,2,2-trifluoroethyl)acetamide
CID 44579007
2-(3-Ethyl-4-oxo-5-((phenylamino)methylene)thiazolidin-2-ylidene)-3-oxo-3-(pyrrolidin-1-yl)propanenitrile
CID 44579009
N-{3-[methyl(phenyl)amino]propyl}-3-(2-oxopyrrolidin-1-yl)benzamide
CID 3237233
(R)-N-(1-cyanopyrrolidin-3-yl)-3-(N-methylisobutyramido)benzamide
CID 122590594
2-ethyl-N-[3-(1-pyrrolidinylcarbonyl)phenyl]butanamide
CID 974086
N-{3-[butyl(methyl)amino]propyl}-3-(2-oxopyrrolidin-1-yl)benzamide
CID 3235889
3-(2-oxopyrrolidin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 3241523
3-(2-oxopyrrolidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 3243568
N,N-diethyl-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]benzamide
CID 18090317
(2E)-2-cyano-2-[(5Z)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(trifluoromethyl)acetamide
CID 171354975
N-butan-2-yl-3-(2-oxopyrrolidin-1-yl)benzamide
CID 4229478
4-(2-oxopyrrolidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 6622003

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 44579205) is 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide is CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(C(=O)NCCCN3CCCC3)c2)c(=O)n1CC.
What is the InChIKey of 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is DYCWWYFWOMGIRJ-UGFCBVJVSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-3-27-23(33)20(16-26)25-31(4-2)24(34)21(35-25)17-29-19-10-7-9-18(15-19)22(32)28-11-8-14-30-12-5-6-13-30/h7,9-10,15,17,29H,3-6,8,11-14H2,1-2H3,(H,27,33)(H,28,32)/b21-17+,25-20-.
What are the key properties of 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 496.64 g/mol, XLogP of 0.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-[(2Z)-2-[1-cyano-2-(ethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 44579205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).