4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride

C24H27Cl2N5OS — CID 22028784

IUPAC4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CC(NC2CNC(C(=O)N3CCSC3)C2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H25N5OS.2ClH/c25-13-18-3-1-17(2-4-18)11-22(20-7-5-19(14-26)6-8-20)28-21-12-23(27-15-21)24(30)29-9-10-31-16-29;;/h1-8,21-23,27-28H,9-12,15-16H2;2*1H
InChIKeyRXVJVTMTGINXLB-UHFFFAOYSA-N
MW504.49 g/mol
LogP3.41
Rot. Bonds6

About 4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride

4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride (PubChem CID 22028784) has the molecular formula C24H27Cl2N5OS and a molecular weight of 504.49 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride
PubChem CID22028784
Molecular FormulaC24H27Cl2N5OS
Molecular Weight504.49 g/mol
Exact Mass503.13
IUPAC Name4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CC(NC2CNC(C(=O)N3CCSC3)C2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H25N5OS.2ClH/c25-13-18-3-1-17(2-4-18)11-22(20-7-5-19(14-26)6-8-20)28-21-12-23(27-15-21)24(30)29-9-10-31-16-29;;/h1-8,21-23,27-28H,9-12,15-16H2;2*1H
InChIKeyRXVJVTMTGINXLB-UHFFFAOYSA-N
XLogP3.41
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride
CID 67507671
4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride
CID 67506908
[(2S,4S)-4-(4-aminoanilino)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507092
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 67507311
(2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506711
2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile
CID 66559376
[(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 72949229
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]thiophene-2-sulfonamide
CID 90770865
N-[[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 59681850
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 11659739
(2S)-2-methoxy-2-phenyl-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]acetamide
CID 69241471
3-(4-methoxyphenyl)-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]propanamide
CID 69240975

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride (CID 22028784) is 4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(CC(NC2CNC(C(=O)N3CCSC3)C2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride?
The InChIKey is RXVJVTMTGINXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS.2ClH/c25-13-18-3-1-17(2-4-18)11-22(20-7-5-19(14-26)6-8-20)28-21-12-23(27-15-21)24(30)29-9-10-31-16-29;;/h1-8,21-23,27-28H,9-12,15-16H2;2*1H.
What are the key properties of 4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride?
4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride has a molecular weight of 504.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 22028784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).