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

C26H32N4O4S — CID 58994400

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(CCS(=O)(=O)N3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H32N4O4S/c1-4-21-18-27-24(28-21)25(31)29-23-6-5-19(9-16-35(32,33)30-12-14-34-15-13-30)17-22(23)20-7-10-26(2,3)11-8-20/h1,5-7,17-18H,8-16H2,2-3H3,(H,27,28)(H,29,31)
InChIKeyYEIDSRGSZOVQRZ-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.44
Rot. Bonds7

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58994400) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58994400
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(CCS(=O)(=O)N3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H32N4O4S/c1-4-21-18-27-24(28-21)25(31)29-23-6-5-19(9-16-35(32,33)30-12-14-34-15-13-30)17-22(23)20-7-10-26(2,3)11-8-20/h1,5-7,17-18H,8-16H2,2-3H3,(H,27,28)(H,29,31)
InChIKeyYEIDSRGSZOVQRZ-UHFFFAOYSA-N
XLogP3.44
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.44
H-Bond Donors ≤ 52
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-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58994400) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(CCS(=O)(=O)N3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is YEIDSRGSZOVQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-4-21-18-27-24(28-21)25(31)29-23-6-5-19(9-16-35(32,33)30-12-14-34-15-13-30)17-22(23)20-7-10-26(2,3)11-8-20/h1,5-7,17-18H,8-16H2,2-3H3,(H,27,28)(H,29,31).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 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-morpholin-4-ylsulfonylethyl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).