2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C24H29N5O3S — CID 14960365

IUPAC2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)N2CCCS2(=O)=O)CC1
InChIInChI=1S/C24H29N5O3S/c1-19-21(9-5-10-26-19)23(18-25)27-12-14-28(15-13-27)24(30)17-22(20-7-3-2-4-8-20)29-11-6-16-33(29,31)32/h2-5,7-10,22-23H,6,11-17H2,1H3
InChIKeyNRSIOWHLRMWLDB-UHFFFAOYSA-N
MW467.60 g/mol
LogP2.27
Rot. Bonds6

About 2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 14960365) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID14960365
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)N2CCCS2(=O)=O)CC1
InChIInChI=1S/C24H29N5O3S/c1-19-21(9-5-10-26-19)23(18-25)27-12-14-28(15-13-27)24(30)17-22(20-7-3-2-4-8-20)29-11-6-16-33(29,31)32/h2-5,7-10,22-23H,6,11-17H2,1H3
InChIKeyNRSIOWHLRMWLDB-UHFFFAOYSA-N
XLogP2.27
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 14960365) is 2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)N2CCCS2(=O)=O)CC1.
What is the InChIKey of 2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is NRSIOWHLRMWLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-19-21(9-5-10-26-19)23(18-25)27-12-14-28(15-13-27)24(30)17-22(20-7-3-2-4-8-20)29-11-6-16-33(29,31)32/h2-5,7-10,22-23H,6,11-17H2,1H3.
What are the key properties of 2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 467.60 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 14960365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).