N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C27H35N3O3S — CID 55978883

IUPACN-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(C(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C27H35N3O3S/c1-19-8-7-9-21(18-19)25(31)29-24(16-17-34-3)26(32)28-22-14-12-20(13-15-22)27(33)30(2)23-10-5-4-6-11-23/h7-9,12-15,18,23-24H,4-6,10-11,16-17H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyALNNEKNDIKRVTD-UHFFFAOYSA-N
MW481.66 g/mol
LogP4.89
Rot. Bonds9

About N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 55978883) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID55978883
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC NameN-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(C(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C27H35N3O3S/c1-19-8-7-9-21(18-19)25(31)29-24(16-17-34-3)26(32)28-22-14-12-20(13-15-22)27(33)30(2)23-10-5-4-6-11-23/h7-9,12-15,18,23-24H,4-6,10-11,16-17H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyALNNEKNDIKRVTD-UHFFFAOYSA-N
XLogP4.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42932781
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]benzamide
CID 26591878
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide
CID 55641796
N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335470
N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 97072071
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 55978883) is N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(C(=O)N(C)C2CCCCC2)cc1.
What is the InChIKey of N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is ALNNEKNDIKRVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-19-8-7-9-21(18-19)25(31)29-24(16-17-34-3)26(32)28-22-14-12-20(13-15-22)27(33)30(2)23-10-5-4-6-11-23/h7-9,12-15,18,23-24H,4-6,10-11,16-17H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 481.66 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55978883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).