2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C24H26N4O4S — CID 146913920

IUPAC2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC(=O)N1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCS(=O)(=O)CC3)c2)CC1
InChIInChI=1S/C24H26N4O4S/c1-16(29)28-8-4-17(5-9-28)19-2-3-20(13-23(30)24-26-15-21(14-25)27-24)22(12-19)18-6-10-33(31,32)11-7-18/h2-3,6,12,15,17H,4-5,7-11,13H2,1H3,(H,26,27)
InChIKeyABVNFDXPQQSPTA-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 146913920) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID146913920
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC(=O)N1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCS(=O)(=O)CC3)c2)CC1
InChIInChI=1S/C24H26N4O4S/c1-16(29)28-8-4-17(5-9-28)19-2-3-20(13-23(30)24-26-15-21(14-25)27-24)22(12-19)18-6-10-33(31,32)11-7-18/h2-3,6,12,15,17H,4-5,7-11,13H2,1H3,(H,26,27)
InChIKeyABVNFDXPQQSPTA-UHFFFAOYSA-N
XLogP2.63
TPSA123.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 146913920) is 2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC(=O)N1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCS(=O)(=O)CC3)c2)CC1.
What is the InChIKey of 2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is ABVNFDXPQQSPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-16(29)28-8-4-17(5-9-28)19-2-3-20(13-23(30)24-26-15-21(14-25)27-24)22(12-19)18-6-10-33(31,32)11-7-18/h2-3,6,12,15,17H,4-5,7-11,13H2,1H3,(H,26,27).
What are the key properties of 2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 466.56 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 146913920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).