2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide

C26H29FN4O2S — CID 55856624

IUPAC2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide
SMILESCc1nccn1-c1ccc(NC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1F
InChIInChI=1S/C26H29FN4O2S/c1-18-28-13-14-31(18)23-12-11-20(15-22(23)27)30-26(33)21-9-5-6-10-24(21)34-17-25(32)29-16-19-7-3-2-4-8-19/h5-6,9-15,19H,2-4,7-8,16-17H2,1H3,(H,29,32)(H,30,33)
InChIKeyFZHHRSKFLZIVOF-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.36
Rot. Bonds8

About 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide (PubChem CID 55856624) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide
PubChem CID55856624
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide
SMILESCc1nccn1-c1ccc(NC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1F
InChIInChI=1S/C26H29FN4O2S/c1-18-28-13-14-31(18)23-12-11-20(15-22(23)27)30-26(33)21-9-5-6-10-24(21)34-17-25(32)29-16-19-7-3-2-4-8-19/h5-6,9-15,19H,2-4,7-8,16-17H2,1H3,(H,29,32)(H,30,33)
InChIKeyFZHHRSKFLZIVOF-UHFFFAOYSA-N
XLogP5.36
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide 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 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide?
The IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide (CID 55856624) is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide?
The canonical SMILES for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide is Cc1nccn1-c1ccc(NC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1F.
What is the InChIKey of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide?
The InChIKey is FZHHRSKFLZIVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-18-28-13-14-31(18)23-12-11-20(15-22(23)27)30-26(33)21-9-5-6-10-24(21)34-17-25(32)29-16-19-7-3-2-4-8-19/h5-6,9-15,19H,2-4,7-8,16-17H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide?
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide has a molecular weight of 480.61 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 55856624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).