N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C21H31N3O3S — CID 55746092

IUPACN-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCC(CNC(C)=O)CC1
InChIInChI=1S/C21H31N3O3S/c1-15-5-4-6-18(13-15)20(26)23-19(9-12-28-3)21(27)24-10-7-17(8-11-24)14-22-16(2)25/h4-6,13,17,19H,7-12,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyJXHDDJPQOGWQGY-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.22
Rot. Bonds8

About N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 55746092) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID55746092
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC NameN-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCC(CNC(C)=O)CC1
InChIInChI=1S/C21H31N3O3S/c1-15-5-4-6-18(13-15)20(26)23-19(9-12-28-3)21(27)24-10-7-17(8-11-24)14-22-16(2)25/h4-6,13,17,19H,7-12,14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyJXHDDJPQOGWQGY-UHFFFAOYSA-N
XLogP2.22
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119373540
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119517457
N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55341849
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134059593
N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 56547236
N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55428907
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 120808674
N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55992110
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373277
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[4-methylsulfanyl-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-2-yl]-3-nitrobenzamide
CID 55340269

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 55746092) is N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CCC(CNC(C)=O)CC1.
What is the InChIKey of N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is JXHDDJPQOGWQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-15-5-4-6-18(13-15)20(26)23-19(9-12-28-3)21(27)24-10-7-17(8-11-24)14-22-16(2)25/h4-6,13,17,19H,7-12,14H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 405.56 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55746092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).