(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine

C24H22ClN3O — CID 8641751

IUPAC(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine
SMILESCc1ccc([C@@H](N[C@H](C)c2nnc(-c3cccc(Cl)c3)o2)c2ccccc2)cc1
InChIInChI=1S/C24H22ClN3O/c1-16-11-13-19(14-12-16)22(18-7-4-3-5-8-18)26-17(2)23-27-28-24(29-23)20-9-6-10-21(25)15-20/h3-15,17,22,26H,1-2H3/t17-,22+/m1/s1
InChIKeyIOTUJYHICDJEDQ-VGSWGCGISA-N
MW403.91 g/mol
LogP6.14
Rot. Bonds6

About (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine

(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine (PubChem CID 8641751) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine
PubChem CID8641751
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC Name(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine
SMILESCc1ccc([C@@H](N[C@H](C)c2nnc(-c3cccc(Cl)c3)o2)c2ccccc2)cc1
InChIInChI=1S/C24H22ClN3O/c1-16-11-13-19(14-12-16)22(18-7-4-3-5-8-18)26-17(2)23-27-28-24(29-23)20-9-6-10-21(25)15-20/h3-15,17,22,26H,1-2H3/t17-,22+/m1/s1
InChIKeyIOTUJYHICDJEDQ-VGSWGCGISA-N
XLogP6.14
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 8869846
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-furan-2-yl(phenyl)methyl]ethanamine
CID 8756618
(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]ethanamine
CID 8756620
2-[1-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]-2-phenylacetic acid
CID 166402954
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
CID 110652267
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
[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640784
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 28887757
(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 95346073
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine?
The IUPAC name of (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine (CID 8641751) is (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine.
What is the SMILES notation for (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine?
The canonical SMILES for (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine is Cc1ccc([C@@H](N[C@H](C)c2nnc(-c3cccc(Cl)c3)o2)c2ccccc2)cc1.
What is the InChIKey of (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine?
The InChIKey is IOTUJYHICDJEDQ-VGSWGCGISA-N. The full InChI is InChI=1S/C24H22ClN3O/c1-16-11-13-19(14-12-16)22(18-7-4-3-5-8-18)26-17(2)23-27-28-24(29-23)20-9-6-10-21(25)15-20/h3-15,17,22,26H,1-2H3/t17-,22+/m1/s1.
What are the key properties of (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine?
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine has a molecular weight of 403.91 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine is sourced from PubChem (CID 8641751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).