N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride

C22H26ClN3O2S — CID 120886769

IUPACN-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)C(=O)CSCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H25N3O2S.ClH/c23-12-14-25(13-11-18-7-3-1-4-8-18)21(26)17-28-16-20-15-27-22(24-20)19-9-5-2-6-10-19;/h1-10,15H,11-14,16-17,23H2;1H
InChIKeyGMHYWHZAPGEOTH-UHFFFAOYSA-N
MW431.99 g/mol
LogP4.03
Rot. Bonds10

About N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride

N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride (PubChem CID 120886769) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
PubChem CID120886769
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC NameN-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)C(=O)CSCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H25N3O2S.ClH/c23-12-14-25(13-11-18-7-3-1-4-8-18)21(26)17-28-16-20-15-27-22(24-20)19-9-5-2-6-10-19;/h1-10,15H,11-14,16-17,23H2;1H
InChIKeyGMHYWHZAPGEOTH-UHFFFAOYSA-N
XLogP4.03
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 119385455
N'-(2-phenylethyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120872561
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid
CID 119198322
N-(2-aminoethyl)-N-(2-phenylethyl)-2-propylsulfanylacetamide
CID 120886262
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119634555
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55775493
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225340
N-phenyl-2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]acetamide
CID 55990346
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 120819308
N-(2-aminoethyl)-N-(2-phenylethyl)propanamide
CID 120884412
N-(1-hydroxy-2-methylpropan-2-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110001098

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride (CID 120886769) is N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride is Cl.NCCN(CCc1ccccc1)C(=O)CSCc1coc(-c2ccccc2)n1.
What is the InChIKey of N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride?
The InChIKey is GMHYWHZAPGEOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S.ClH/c23-12-14-25(13-11-18-7-3-1-4-8-18)21(26)17-28-16-20-15-27-22(24-20)19-9-5-2-6-10-19;/h1-10,15H,11-14,16-17,23H2;1H.
What are the key properties of N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride?
N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride has a molecular weight of 431.99 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride is sourced from PubChem (CID 120886769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).