6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C21H24N4O2S — CID 71009945

IUPAC6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(=O)c1ccc(CCCC(=O)N2CCN(c3ccc(C#N)cn3)CC2C)s1
InChIInChI=1S/C21H24N4O2S/c1-15-14-24(20-9-6-17(12-22)13-23-20)10-11-25(15)21(27)5-3-4-18-7-8-19(28-18)16(2)26/h6-9,13,15H,3-5,10-11,14H2,1-2H3
InChIKeyZUUJGRZMJFQYFV-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.28
Rot. Bonds6

About 6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 71009945) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID71009945
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(=O)c1ccc(CCCC(=O)N2CCN(c3ccc(C#N)cn3)CC2C)s1
InChIInChI=1S/C21H24N4O2S/c1-15-14-24(20-9-6-17(12-22)13-23-20)10-11-25(15)21(27)5-3-4-18-7-8-19(28-18)16(2)26/h6-9,13,15H,3-5,10-11,14H2,1-2H3
InChIKeyZUUJGRZMJFQYFV-UHFFFAOYSA-N
XLogP3.28
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 172942383
6-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 56817678
6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 137289680
6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 138809073
6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 100838375
6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 53327860
6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 74241541
6-[[3-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile
CID 53327809
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
2-[1-(5-cyano-2-pyridinyl)azetidin-3-yl]propanoic acid
CID 116681902
ethyl 1-(5-cyano-2-pyridinyl)piperidine-3-carboxylate
CID 24704715

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 71009945) is 6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is CC(=O)c1ccc(CCCC(=O)N2CCN(c3ccc(C#N)cn3)CC2C)s1.
What is the InChIKey of 6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZUUJGRZMJFQYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15-14-24(20-9-6-17(12-22)13-23-20)10-11-25(15)21(27)5-3-4-18-7-8-19(28-18)16(2)26/h6-9,13,15H,3-5,10-11,14H2,1-2H3.
What are the key properties of 6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 396.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 71009945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).