(2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile

C17H24N4OS — CID 97030708

IUPAC(2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)[C@H](C)Sc2ccccn2)CC1
InChIInChI=1S/C17H24N4OS/c1-13(2)15(12-18)20-8-10-21(11-9-20)17(22)14(3)23-16-6-4-5-7-19-16/h4-7,13-15H,8-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyDVVPMTNVLZSHNO-LSDHHAIUSA-N
MW332.47 g/mol
LogP2.25
Rot. Bonds5

About (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile

(2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile (PubChem CID 97030708) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile
PubChem CID97030708
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)[C@H](C)Sc2ccccn2)CC1
InChIInChI=1S/C17H24N4OS/c1-13(2)15(12-18)20-8-10-21(11-9-20)17(22)14(3)23-16-6-4-5-7-19-16/h4-7,13-15H,8-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyDVVPMTNVLZSHNO-LSDHHAIUSA-N
XLogP2.25
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylmorpholin-4-yl)-2-pyridin-2-ylsulfanylpropan-1-one
CID 78832095
3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile
CID 56532537
1-(2-chlorophenyl)-4-[(2R)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-2-one
CID 97127412
(2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile
CID 95140332
2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71979464
(2R)-1-(2-pyridin-2-ylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 164643877
2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585922
3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile
CID 86787303
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-2-ylsulfanylpropan-1-one
CID 41299266
(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 99630673
3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 86799289
2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 56532555

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile?
The IUPAC name of (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile (CID 97030708) is (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile is CC(C)[C@@H](C#N)N1CCN(C(=O)[C@H](C)Sc2ccccn2)CC1.
What is the InChIKey of (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile?
The InChIKey is DVVPMTNVLZSHNO-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-13(2)15(12-18)20-8-10-21(11-9-20)17(22)14(3)23-16-6-4-5-7-19-16/h4-7,13-15H,8-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile?
(2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile has a molecular weight of 332.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 97030708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).