N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride

C21H25ClN4O2S — CID 120886495

IUPACN-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride
SMILESCc1noc(CSc2ccc(C(=O)N(CCN)CCc3ccccc3)cc2)n1.Cl
InChIInChI=1S/C21H24N4O2S.ClH/c1-16-23-20(27-24-16)15-28-19-9-7-18(8-10-19)21(26)25(14-12-22)13-11-17-5-3-2-4-6-17;/h2-10H,11-15,22H2,1H3;1H
InChIKeyQGLHYIFVHOEKQA-UHFFFAOYSA-N
MW432.98 g/mol
LogP3.74
Rot. Bonds9

About N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride

N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride (PubChem CID 120886495) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride
PubChem CID120886495
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC NameN-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride
SMILESCc1noc(CSc2ccc(C(=O)N(CCN)CCc3ccccc3)cc2)n1.Cl
InChIInChI=1S/C21H24N4O2S.ClH/c1-16-23-20(27-24-16)15-28-19-9-7-18(8-10-19)21(26)25(14-12-22)13-11-17-5-3-2-4-6-17;/h2-10H,11-15,22H2,1H3;1H
InChIKeyQGLHYIFVHOEKQA-UHFFFAOYSA-N
XLogP3.74
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-(2-aminoethyl)-N-(2-phenylethyl)benzamide;hydrochloride
CID 120885633
N-(2-aminoethyl)-4-ethoxy-N-(2-phenylethyl)benzamide;hydrochloride
CID 120885321
4-N-(2-aminoethyl)-1-N-ethyl-4-N-(2-phenylethyl)-1-N-propylbenzene-1,4-dicarboxamide
CID 120884506
3-N-(2-aminoethyl)-1-N,1-N-dimethyl-3-N-(2-phenylethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 120885749
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide
CID 30777843
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2R)-2-phenylbutyl]benzamide
CID 30777841
N-(2-aminoethyl)-4-(methanesulfonamido)-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884759
N-(2-aminoethyl)-2-methyl-5-methylsulfanyl-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884347
N-(2-aminoethyl)-4-fluoro-3-(methylsulfanylmethyl)-N-(2-phenylethyl)benzamide;hydrochloride
CID 120886409
N-(2-aminoethyl)-4-(2-methylpropanoylamino)-N-(2-phenylethyl)benzamide;hydrochloride
CID 120886301
N-[2-(methylamino)propyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 120830474
N-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 42942880

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride (CID 120886495) is N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride is Cc1noc(CSc2ccc(C(=O)N(CCN)CCc3ccccc3)cc2)n1.Cl.
What is the InChIKey of N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride?
The InChIKey is QGLHYIFVHOEKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.ClH/c1-16-23-20(27-24-16)15-28-19-9-7-18(8-10-19)21(26)25(14-12-22)13-11-17-5-3-2-4-6-17;/h2-10H,11-15,22H2,1H3;1H.
What are the key properties of N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride?
N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride has a molecular weight of 432.98 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride is sourced from PubChem (CID 120886495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).