2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide

C25H31N3O3S — CID 55576173

IUPAC2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
SMILESCNC(=O)c1ccc(CNC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-26-24(30)20-13-11-19(12-14-20)16-28-25(31)21-9-5-6-10-22(21)32-17-23(29)27-15-18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15-17H2,1H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyKHWIYFXRTVWALL-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.76
Rot. Bonds9

About 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide (PubChem CID 55576173) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
PubChem CID55576173
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
SMILESCNC(=O)c1ccc(CNC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C25H31N3O3S/c1-26-24(30)20-13-11-19(12-14-20)16-28-25(31)21-9-5-6-10-22(21)32-17-23(29)27-15-18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15-17H2,1H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyKHWIYFXRTVWALL-UHFFFAOYSA-N
XLogP3.76
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide?
The IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide (CID 55576173) is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide is CNC(=O)c1ccc(CNC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1.
What is the InChIKey of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide?
The InChIKey is KHWIYFXRTVWALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-26-24(30)20-13-11-19(12-14-20)16-28-25(31)21-9-5-6-10-22(21)32-17-23(29)27-15-18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15-17H2,1H3,(H,26,30)(H,27,29)(H,28,31).
What are the key properties of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide?
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide has a molecular weight of 453.61 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55576173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).