5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile

C14H19N3OS — CID 75506877

IUPAC5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile
SMILESCC(=O)N1CCN(Cc2cc(C#N)cs2)C(C)(C)C1
InChIInChI=1S/C14H19N3OS/c1-11(18)16-4-5-17(14(2,3)10-16)8-13-6-12(7-15)9-19-13/h6,9H,4-5,8,10H2,1-3H3
InChIKeyWYLMPUBDFPAYHF-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.06
Rot. Bonds2

About 5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile

5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile (PubChem CID 75506877) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile
PubChem CID75506877
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile
SMILESCC(=O)N1CCN(Cc2cc(C#N)cs2)C(C)(C)C1
InChIInChI=1S/C14H19N3OS/c1-11(18)16-4-5-17(14(2,3)10-16)8-13-6-12(7-15)9-19-13/h6,9H,4-5,8,10H2,1-3H3
InChIKeyWYLMPUBDFPAYHF-UHFFFAOYSA-N
XLogP2.06
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile (CID 75506877) is 5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile is CC(=O)N1CCN(Cc2cc(C#N)cs2)C(C)(C)C1.
What is the InChIKey of 5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile?
The InChIKey is WYLMPUBDFPAYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-11(18)16-4-5-17(14(2,3)10-16)8-13-6-12(7-15)9-19-13/h6,9H,4-5,8,10H2,1-3H3.
What are the key properties of 5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile?
5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile has a molecular weight of 277.39 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyl-2,2-dimethylpiperazin-1-yl)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 75506877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).