2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide

C17H23N5O3 — CID 138601422

IUPAC2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccc(CN)cc1)c1nnc(C(C)(C)C(N)=O)o1
InChIInChI=1S/C17H23N5O3/c1-10(23)20-13(8-11-4-6-12(9-18)7-5-11)14-21-22-16(25-14)17(2,3)15(19)24/h4-7,13H,8-9,18H2,1-3H3,(H2,19,24)(H,20,23)/t13-/m0/s1
InChIKeySBHXIXYRNGCZCS-ZDUSSCGKSA-N
MW345.40 g/mol
LogP0.71
Rot. Bonds7

About 2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide

2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide (PubChem CID 138601422) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide
PubChem CID138601422
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccc(CN)cc1)c1nnc(C(C)(C)C(N)=O)o1
InChIInChI=1S/C17H23N5O3/c1-10(23)20-13(8-11-4-6-12(9-18)7-5-11)14-21-22-16(25-14)17(2,3)15(19)24/h4-7,13H,8-9,18H2,1-3H3,(H2,19,24)(H,20,23)/t13-/m0/s1
InChIKeySBHXIXYRNGCZCS-ZDUSSCGKSA-N
XLogP0.71
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
CID 138586563
2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide
CID 138590894
tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate
CID 175124964
N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide
CID 162199031
N-[2-(4-cyanophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]acetamide
CID 138586480
N-[(1S)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]acetamide
CID 95099643
N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]acetamide
CID 95099644
N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
CID 138586426
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride
CID 138586634
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
CID 138586612
N-[(1S)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-2,2-dimethylpropanamide
CID 95099631
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane
CID 142574788

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide (CID 138601422) is 2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide is CC(=O)N[C@@H](Cc1ccc(CN)cc1)c1nnc(C(C)(C)C(N)=O)o1.
What is the InChIKey of 2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide?
The InChIKey is SBHXIXYRNGCZCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-10(23)20-13(8-11-4-6-12(9-18)7-5-11)14-21-22-16(25-14)17(2,3)15(19)24/h4-7,13H,8-9,18H2,1-3H3,(H2,19,24)(H,20,23)/t13-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide?
2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide has a molecular weight of 345.40 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 138601422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).