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

C23H25N5O4S — CID 11568950

IUPACN-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCS(=O)(=O)CC3)c2)CC1
InChIInChI=1S/C23H25N5O4S/c1-15(29)28-8-4-16(5-9-28)18-2-3-21(27-23(30)22-25-14-19(13-24)26-22)20(12-18)17-6-10-33(31,32)11-7-17/h2-3,6,12,14,16H,4-5,7-11H2,1H3,(H,25,26)(H,27,30)
InChIKeyVHOZQGFKMQDWHA-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.46
Rot. Bonds4

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

N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 11568950) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
PubChem CID11568950
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC NameN-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCS(=O)(=O)CC3)c2)CC1
InChIInChI=1S/C23H25N5O4S/c1-15(29)28-8-4-16(5-9-28)18-2-3-21(27-23(30)22-25-14-19(13-24)26-22)20(12-18)17-6-10-33(31,32)11-7-17/h2-3,6,12,14,16H,4-5,7-11H2,1H3,(H,25,26)(H,27,30)
InChIKeyVHOZQGFKMQDWHA-UHFFFAOYSA-N
XLogP2.46
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (CID 11568950) is N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCS(=O)(=O)CC3)c2)CC1.
What is the InChIKey of N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The InChIKey is VHOZQGFKMQDWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-15(29)28-8-4-16(5-9-28)18-2-3-21(27-23(30)22-25-14-19(13-24)26-22)20(12-18)17-6-10-33(31,32)11-7-17/h2-3,6,12,14,16H,4-5,7-11H2,1H3,(H,25,26)(H,27,30).
What are the key properties of N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 11568950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).