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

C25H29N3O4S — CID 58995030

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C25H29N3O4S/c1-4-19-16-26-22(27-19)23(29)28-21-6-5-18(25(30)11-13-33(31,32)14-12-25)15-20(21)17-7-9-24(2,3)10-8-17/h1,5-7,15-16,30H,8-14H2,2-3H3,(H,26,27)(H,28,29)
InChIKeyXHIXBSMZBYBUKW-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.63
Rot. Bonds4

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58995030) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58995030
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C25H29N3O4S/c1-4-19-16-26-22(27-19)23(29)28-21-6-5-18(25(30)11-13-33(31,32)14-12-25)15-20(21)17-7-9-24(2,3)10-8-17/h1,5-7,15-16,30H,8-14H2,2-3H3,(H,26,27)(H,28,29)
InChIKeyXHIXBSMZBYBUKW-UHFFFAOYSA-N
XLogP3.63
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58995030) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is XHIXBSMZBYBUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-4-19-16-26-22(27-19)23(29)28-21-6-5-18(25(30)11-13-33(31,32)14-12-25)15-20(21)17-7-9-24(2,3)10-8-17/h1,5-7,15-16,30H,8-14H2,2-3H3,(H,26,27)(H,28,29).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58995030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).