4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide

C24H28N6O2S — CID 71073253

IUPAC4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide
SMILESCN1CC(c2ccc(NC(=O)c3nc(C#N)cn3S)c(C3=CCCCCC3)c2)CN(C)C1=O
InChIInChI=1S/C24H28N6O2S/c1-28-13-18(14-29(2)24(28)32)17-9-10-21(20(11-17)16-7-5-3-4-6-8-16)27-23(31)22-26-19(12-25)15-30(22)33/h7,9-11,15,18,33H,3-6,8,13-14H2,1-2H3,(H,27,31)
InChIKeyISDIXGHFFWNLBG-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.13
Rot. Bonds4

About 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide

4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide (PubChem CID 71073253) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide
PubChem CID71073253
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide
SMILESCN1CC(c2ccc(NC(=O)c3nc(C#N)cn3S)c(C3=CCCCCC3)c2)CN(C)C1=O
InChIInChI=1S/C24H28N6O2S/c1-28-13-18(14-29(2)24(28)32)17-9-10-21(20(11-17)16-7-5-3-4-6-8-16)27-23(31)22-26-19(12-25)15-30(22)33/h7,9-11,15,18,33H,3-6,8,13-14H2,1-2H3,(H,27,31)
InChIKeyISDIXGHFFWNLBG-UHFFFAOYSA-N
XLogP4.13
TPSA94.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide (CID 71073253) is 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide is CN1CC(c2ccc(NC(=O)c3nc(C#N)cn3S)c(C3=CCCCCC3)c2)CN(C)C1=O.
What is the InChIKey of 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide?
The InChIKey is ISDIXGHFFWNLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-28-13-18(14-29(2)24(28)32)17-9-10-21(20(11-17)16-7-5-3-4-6-8-16)27-23(31)22-26-19(12-25)15-30(22)33/h7,9-11,15,18,33H,3-6,8,13-14H2,1-2H3,(H,27,31).
What are the key properties of 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide?
4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide has a molecular weight of 464.60 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-1-sulfanylimidazole-2-carboxamide is sourced from PubChem (CID 71073253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).