(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine

C21H18ClN3O2 — CID 8756620

IUPAC(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine
SMILESC[C@H](N[C@H](c1ccccc1)c1ccco1)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C21H18ClN3O2/c1-14(20-24-25-21(27-20)16-9-5-10-17(22)13-16)23-19(18-11-6-12-26-18)15-7-3-2-4-8-15/h2-14,19,23H,1H3/t14-,19+/m0/s1
InChIKeyPJQXDPSCGSXHMY-IFXJQAMLSA-N
MW379.85 g/mol
LogP5.42
Rot. Bonds6

About (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine

(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine (PubChem CID 8756620) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine
PubChem CID8756620
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine
SMILESC[C@H](N[C@H](c1ccccc1)c1ccco1)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C21H18ClN3O2/c1-14(20-24-25-21(27-20)16-9-5-10-17(22)13-16)23-19(18-11-6-12-26-18)15-7-3-2-4-8-15/h2-14,19,23H,1H3/t14-,19+/m0/s1
InChIKeyPJQXDPSCGSXHMY-IFXJQAMLSA-N
XLogP5.42
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.85
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-furan-2-yl(phenyl)methyl]ethanamine
CID 8756618
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine
CID 8641751
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 8869846
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
CID 110652267
(1R)-1-(furan-2-yl)-N-[furan-2-yl(phenyl)methyl]ethanamine
CID 81402613
2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid
CID 166402954
2-(3-chlorophenyl)-5-[(1S)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308998
2-(3-chlorophenyl)-5-[(1R)-1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 31308994
1-(3-chlorophenyl)-N-[(3-chlorophenyl)-(furan-2-yl)methyl]-1-(furan-2-yl)methanamine;hydrochloride
CID 22761746
[(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866842
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621
N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine;hydrochloride
CID 146051666

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine (CID 8756620) is (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine is C[C@H](N[C@H](c1ccccc1)c1ccco1)c1nnc(-c2cccc(Cl)c2)o1.
What is the InChIKey of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine?
The InChIKey is PJQXDPSCGSXHMY-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-14(20-24-25-21(27-20)16-9-5-10-17(22)13-16)23-19(18-11-6-12-26-18)15-7-3-2-4-8-15/h2-14,19,23H,1H3/t14-,19+/m0/s1.
What are the key properties of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine?
(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine has a molecular weight of 379.85 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine is sourced from PubChem (CID 8756620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).