[(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate

C16H21ClN4O3 — CID 175124963

IUPAC[(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](Cc1ccc(Cl)cc1)c1nnc(CN)o1
InChIInChI=1S/C16H21ClN4O3/c1-16(2,3)19-15(22)23-12(14-21-20-13(9-18)24-14)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9,18H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyUJGAMEUSLVZDSH-LBPRGKRZSA-N
MW352.82 g/mol
LogP2.99
Rot. Bonds5

About [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate

[(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate (PubChem CID 175124963) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate
PubChem CID175124963
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name[(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](Cc1ccc(Cl)cc1)c1nnc(CN)o1
InChIInChI=1S/C16H21ClN4O3/c1-16(2,3)19-15(22)23-12(14-21-20-13(9-18)24-14)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9,18H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKeyUJGAMEUSLVZDSH-LBPRGKRZSA-N
XLogP2.99
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate (CID 175124963) is [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H](Cc1ccc(Cl)cc1)c1nnc(CN)o1.
What is the InChIKey of [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate?
The InChIKey is UJGAMEUSLVZDSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-16(2,3)19-15(22)23-12(14-21-20-13(9-18)24-14)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9,18H2,1-3H3,(H,19,22)/t12-/m0/s1.
What are the key properties of [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate?
[(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate has a molecular weight of 352.82 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175124963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).