(4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

C19H24N6OS — CID 46883173

IUPAC(4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#Cc1ccc(CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1
InChIInChI=1S/C19H24N6OS/c20-9-15-1-3-16(4-2-15)11-23-7-5-17(6-8-23)25(22)12-19(26)24-14-27-13-18(24)10-21/h1-4,17-18H,5-8,11-14,22H2/t18-/m1/s1
InChIKeySTLLRHZNTBKRKV-GOSISDBHSA-N
MW384.51 g/mol
LogP1.12
Rot. Bonds5

About (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

(4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 46883173) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID46883173
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name(4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#Cc1ccc(CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1
InChIInChI=1S/C19H24N6OS/c20-9-15-1-3-16(4-2-15)11-23-7-5-17(6-8-23)25(22)12-19(26)24-14-27-13-18(24)10-21/h1-4,17-18H,5-8,11-14,22H2/t18-/m1/s1
InChIKeySTLLRHZNTBKRKV-GOSISDBHSA-N
XLogP1.12
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile with MolForge

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Related Compounds

2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide
CID 46188797
2-[4-[amino-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]piperidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
CID 46882850
3-[2-[amino-[1-[2-[4-(2-cyanophenyl)phenyl]-2-oxoethyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 10327506
(4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 46883046
3-[2-[amino-(3,3,5-trimethylcyclohexyl)amino]acetyl]-1,3-thiazolidine-4-carbonitrile
CID 10047982
3-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-methylamino]oxazetidin-3-yl]-1,3-thiazolidine-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87952966
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
4-[[(3R)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 124860307
4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 124884928
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzonitrile
CID 171335414
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 46883173) is (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is N#Cc1ccc(CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1.
What is the InChIKey of (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is STLLRHZNTBKRKV-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24N6OS/c20-9-15-1-3-16(4-2-15)11-23-7-5-17(6-8-23)25(22)12-19(26)24-14-27-13-18(24)10-21/h1-4,17-18H,5-8,11-14,22H2/t18-/m1/s1.
What are the key properties of (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
(4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 384.51 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[amino-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 46883173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).