N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide

C25H29N3O2S — CID 55593957

IUPACN-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C25H29N3O2S/c1-27(17-20-14-12-19(16-26)13-15-20)25(30)22-10-6-7-11-23(22)31-18-24(29)28(2)21-8-4-3-5-9-21/h6-7,10-15,21H,3-5,8-9,17-18H2,1-2H3
InChIKeyVGHDXBLTQLPCSW-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.71
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide

N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide (PubChem CID 55593957) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide
PubChem CID55593957
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C25H29N3O2S/c1-27(17-20-14-12-19(16-26)13-15-20)25(30)22-10-6-7-11-23(22)31-18-24(29)28(2)21-8-4-3-5-9-21/h6-7,10-15,21H,3-5,8-9,17-18H2,1-2H3
InChIKeyVGHDXBLTQLPCSW-UHFFFAOYSA-N
XLogP4.71
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-ethylbenzamide
CID 55372042
3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid
CID 119177043
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-piperidin-4-ylbenzamide
CID 119388889
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 55551435
N-butan-2-yl-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzamide
CID 55334635
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 31362954
N-[(4-cyanophenyl)methyl]-N-methylnaphthalene-1-carboxamide
CID 39858954
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 112765032
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 31737743
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 134054810
2-(4-cyanophenoxy)-N-cycloheptyl-N-methylacetamide
CID 43409230
N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide
CID 39858837

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide (CID 55593957) is N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide is CN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1SCC(=O)N(C)C1CCCCC1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide?
The InChIKey is VGHDXBLTQLPCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-27(17-20-14-12-19(16-26)13-15-20)25(30)22-10-6-7-11-23(22)31-18-24(29)28(2)21-8-4-3-5-9-21/h6-7,10-15,21H,3-5,8-9,17-18H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide?
N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide has a molecular weight of 435.59 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylbenzamide is sourced from PubChem (CID 55593957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).