N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C27H36N4O3S — CID 58994351

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CNCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C27H36N4O3S/c1-7-21-17-29-24(30-21)25(32)31-23-9-8-20(27(4,5)18-28-14-15-35(6,33)34)16-22(23)19-10-12-26(2,3)13-11-19/h1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32)
InChIKeyYPFQGMJFENBLLV-UHFFFAOYSA-N
MW496.68 g/mol
LogP4.15
Rot. Bonds9

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58994351) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58994351
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CNCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C27H36N4O3S/c1-7-21-17-29-24(30-21)25(32)31-23-9-8-20(27(4,5)18-28-14-15-35(6,33)34)16-22(23)19-10-12-26(2,3)13-11-19/h1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32)
InChIKeyYPFQGMJFENBLLV-UHFFFAOYSA-N
XLogP4.15
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58994351) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CNCCS(C)(=O)=O)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is YPFQGMJFENBLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-7-21-17-29-24(30-21)25(32)31-23-9-8-20(27(4,5)18-28-14-15-35(6,33)34)16-22(23)19-10-12-26(2,3)13-11-19/h1,8-10,16-17,28H,11-15,18H2,2-6H3,(H,29,30)(H,31,32).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 4.15, 9 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-[2-methyl-1-(2-methylsulfonylethylamino)propan-2-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).