5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

C25H27N5O3S — CID 58995017

IUPAC5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(C#N)CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H27N5O3S/c1-24(2)7-5-17(6-8-24)20-13-18(25(16-27)9-11-34(32,33)12-10-25)3-4-21(20)30-23(31)22-28-15-19(14-26)29-22/h3-5,13,15H,6-12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyJJMFFCQMCAHEAQ-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.10
Rot. Bonds4

About 5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58995017) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID58995017
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(C#N)CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H27N5O3S/c1-24(2)7-5-17(6-8-24)20-13-18(25(16-27)9-11-34(32,33)12-10-25)3-4-21(20)30-23(31)22-28-15-19(14-26)29-22/h3-5,13,15H,6-12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyJJMFFCQMCAHEAQ-UHFFFAOYSA-N
XLogP4.10
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide (CID 58995017) is 5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(C#N)CCS(=O)(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is JJMFFCQMCAHEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-24(2)7-5-17(6-8-24)20-13-18(25(16-27)9-11-34(32,33)12-10-25)3-4-21(20)30-23(31)22-28-15-19(14-26)29-22/h3-5,13,15H,6-12H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-(4-cyano-1,1-dioxothian-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58995017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).