4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile

C21H26N4OS — CID 133458000

IUPAC4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile
SMILESCCc1nc(CN2CCC(CNc3cc(C(C)=O)ccc3C#N)CC2)cs1
InChIInChI=1S/C21H26N4OS/c1-3-21-24-19(14-27-21)13-25-8-6-16(7-9-25)12-23-20-10-17(15(2)26)4-5-18(20)11-22/h4-5,10,14,16,23H,3,6-9,12-13H2,1-2H3
InChIKeyKKPXOIYBZYIBOB-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.10
Rot. Bonds7

About 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile

4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile (PubChem CID 133458000) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile
PubChem CID133458000
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile
SMILESCCc1nc(CN2CCC(CNc3cc(C(C)=O)ccc3C#N)CC2)cs1
InChIInChI=1S/C21H26N4OS/c1-3-21-24-19(14-27-21)13-25-8-6-16(7-9-25)12-23-20-10-17(15(2)26)4-5-18(20)11-22/h4-5,10,14,16,23H,3,6-9,12-13H2,1-2H3
InChIKeyKKPXOIYBZYIBOB-UHFFFAOYSA-N
XLogP4.10
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile with MolForge

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Related Compounds

4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile
CID 133457998
4-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]quinoline-2-carbonitrile
CID 133322008
4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
CID 133466576
N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thieno[3,2-b]pyridin-7-amine
CID 133322012
6-ethyl-N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylpyrimidin-4-amine
CID 133460671
N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119129389
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 133272917
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
1-butyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111761336
2-chloro-N-[1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 86936362
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111766867
4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile
CID 133465937

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile (CID 133458000) is 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile is CCc1nc(CN2CCC(CNc3cc(C(C)=O)ccc3C#N)CC2)cs1.
What is the InChIKey of 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile?
The InChIKey is KKPXOIYBZYIBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-3-21-24-19(14-27-21)13-25-8-6-16(7-9-25)12-23-20-10-17(15(2)26)4-5-18(20)11-22/h4-5,10,14,16,23H,3,6-9,12-13H2,1-2H3.
What are the key properties of 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile?
4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile has a molecular weight of 382.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 133458000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).