2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide

C25H27FN4O2S — CID 55857663

IUPAC2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide
SMILESCN(C(=O)CSc1ccccc1C(=O)Nc1ccc(-n2ccnc2)c(F)c1)C1CCCCC1
InChIInChI=1S/C25H27FN4O2S/c1-29(19-7-3-2-4-8-19)24(31)16-33-23-10-6-5-9-20(23)25(32)28-18-11-12-22(21(26)15-18)30-14-13-27-17-30/h5-6,9-15,17,19H,2-4,7-8,16H2,1H3,(H,28,32)
InChIKeyQLWCWMXRAUDMRM-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.15
Rot. Bonds7

About 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide (PubChem CID 55857663) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide.

Molecular Properties

Compound Name2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide
PubChem CID55857663
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Name2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide
SMILESCN(C(=O)CSc1ccccc1C(=O)Nc1ccc(-n2ccnc2)c(F)c1)C1CCCCC1
InChIInChI=1S/C25H27FN4O2S/c1-29(19-7-3-2-4-8-19)24(31)16-33-23-10-6-5-9-20(23)25(32)28-18-11-12-22(21(26)15-18)30-14-13-27-17-30/h5-6,9-15,17,19H,2-4,7-8,16H2,1H3,(H,28,32)
InChIKeyQLWCWMXRAUDMRM-UHFFFAOYSA-N
XLogP5.15
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide?
The IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide (CID 55857663) is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide.
What is the SMILES notation for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide?
The canonical SMILES for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide is CN(C(=O)CSc1ccccc1C(=O)Nc1ccc(-n2ccnc2)c(F)c1)C1CCCCC1.
What is the InChIKey of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide?
The InChIKey is QLWCWMXRAUDMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-29(19-7-3-2-4-8-19)24(31)16-33-23-10-6-5-9-20(23)25(32)28-18-11-12-22(21(26)15-18)30-14-13-27-17-30/h5-6,9-15,17,19H,2-4,7-8,16H2,1H3,(H,28,32).
What are the key properties of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide?
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide has a molecular weight of 466.58 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)benzamide is sourced from PubChem (CID 55857663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).