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

C25H33N5OS — CID 24874844

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCSCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C25H33N5OS/c1-24(2)10-8-17(9-11-24)20-14-18(25(3,4)28-12-13-32-5)6-7-21(20)30-23(31)22-27-16-19(15-26)29-22/h6-8,14,16,28H,9-13H2,1-5H3,(H,27,29)(H,30,31)
InChIKeyQRBYDUWFGLVYMV-UHFFFAOYSA-N
MW451.64 g/mol
LogP5.31
Rot. Bonds8

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874844) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24874844
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCSCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C25H33N5OS/c1-24(2)10-8-17(9-11-24)20-14-18(25(3,4)28-12-13-32-5)6-7-21(20)30-23(31)22-27-16-19(15-26)29-22/h6-8,14,16,28H,9-13H2,1-5H3,(H,27,29)(H,30,31)
InChIKeyQRBYDUWFGLVYMV-UHFFFAOYSA-N
XLogP5.31
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24874844) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is CSCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is QRBYDUWFGLVYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-24(2)10-8-17(9-11-24)20-14-18(25(3,4)28-12-13-32-5)6-7-21(20)30-23(31)22-27-16-19(15-26)29-22/h6-8,14,16,28H,9-13H2,1-5H3,(H,27,29)(H,30,31).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-methylsulfanylethylamino)propan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).