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

C20H24N4OS — CID 133457998

IUPAC4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2CCN(Cc3csc(C)n3)CC2)c1
InChIInChI=1S/C20H24N4OS/c1-14(25)17-3-4-18(10-21)20(9-17)22-11-16-5-7-24(8-6-16)12-19-13-26-15(2)23-19/h3-4,9,13,16,22H,5-8,11-12H2,1-2H3
InChIKeyLJHFASRAUBGYTP-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.85
Rot. Bonds6

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

4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile (PubChem CID 133457998) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile
PubChem CID133457998
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2CCN(Cc3csc(C)n3)CC2)c1
InChIInChI=1S/C20H24N4OS/c1-14(25)17-3-4-18(10-21)20(9-17)22-11-16-5-7-24(8-6-16)12-19-13-26-15(2)23-19/h3-4,9,13,16,22H,5-8,11-12H2,1-2H3
InChIKeyLJHFASRAUBGYTP-UHFFFAOYSA-N
XLogP3.85
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile
CID 133458000
4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
CID 133466576
N-methyl-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 63250806
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 55258935
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methoxy]pyridine-3-carbonitrile
CID 126873643
N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-phenyl-1,3-thiazol-2-amine
CID 133372614
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119159981
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile
CID 133465937
4-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]quinoline-2-carbonitrile
CID 133322008
1-[4-[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 26068647

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile (CID 133457998) is 4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC2CCN(Cc3csc(C)n3)CC2)c1.
What is the InChIKey of 4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile?
The InChIKey is LJHFASRAUBGYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-14(25)17-3-4-18(10-21)20(9-17)22-11-16-5-7-24(8-6-16)12-19-13-26-15(2)23-19/h3-4,9,13,16,22H,5-8,11-12H2,1-2H3.
What are the key properties of 4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile?
4-acetyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile has a molecular weight of 368.51 g/mol, XLogP of 3.85, 6 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-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 133457998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).