(2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile

C16H25N5OS — CID 97126229

IUPAC(2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)Cc2nccs2)CC1
InChIInChI=1S/C16H25N5OS/c1-13(2)14(10-17)20-5-7-21(8-6-20)16(22)12-19(3)11-15-18-4-9-23-15/h4,9,13-14H,5-8,11-12H2,1-3H3/t14-/m1/s1
InChIKeyWKHJKJVYEMDPFJ-CQSZACIVSA-N
MW335.48 g/mol
LogP1.27
Rot. Bonds6

About (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile

(2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile (PubChem CID 97126229) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile
PubChem CID97126229
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC Name(2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)Cc2nccs2)CC1
InChIInChI=1S/C16H25N5OS/c1-13(2)14(10-17)20-5-7-21(8-6-20)16(22)12-19(3)11-15-18-4-9-23-15/h4,9,13-14H,5-8,11-12H2,1-3H3/t14-/m1/s1
InChIKeyWKHJKJVYEMDPFJ-CQSZACIVSA-N
XLogP1.27
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile with MolForge

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Related Compounds

2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 84595573
3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile
CID 86787303
ethyl 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetate
CID 79421858
(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97126232
2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71979464
(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-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile
CID 79421779
(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97123258
(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 94825235
2-[4-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 55733870
2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 55733603

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile (CID 97126229) is (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile is CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)Cc2nccs2)CC1.
What is the InChIKey of (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is WKHJKJVYEMDPFJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-13(2)14(10-17)20-5-7-21(8-6-20)16(22)12-19(3)11-15-18-4-9-23-15/h4,9,13-14H,5-8,11-12H2,1-3H3/t14-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile?
(2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 335.48 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 97126229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).