(1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine

C21H21N3OS2 — CID 8769570

IUPAC(1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
SMILESCCc1ccc([C@H](N[C@H](C)c2nnc(-c3cccs3)o2)c2cccs2)cc1
InChIInChI=1S/C21H21N3OS2/c1-3-15-8-10-16(11-9-15)19(17-6-4-12-26-17)22-14(2)20-23-24-21(25-20)18-7-5-13-27-18/h4-14,19,22H,3H2,1-2H3/t14-,19+/m1/s1
InChIKeyAJGDNMCMUWXYBL-KUHUBIRLSA-N
MW395.55 g/mol
LogP5.86
Rot. Bonds7

About (1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine

(1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine (PubChem CID 8769570) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
PubChem CID8769570
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name(1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
SMILESCCc1ccc([C@H](N[C@H](C)c2nnc(-c3cccs3)o2)c2cccs2)cc1
InChIInChI=1S/C21H21N3OS2/c1-3-15-8-10-16(11-9-15)19(17-6-4-12-26-17)22-14(2)20-23-24-21(25-20)18-7-5-13-27-18/h4-14,19,22H,3H2,1-2H3/t14-,19+/m1/s1
InChIKeyAJGDNMCMUWXYBL-KUHUBIRLSA-N
XLogP5.86
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-N-[(S)-phenyl(thiophen-2-yl)methyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 9051645
N-ethyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 60661957
(1R)-1-(4-chlorophenyl)-N-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9043981
[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9136360
N-[1-(4-ethylphenyl)ethyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78588057
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 8869846
(1R)-1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9001715
(1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9001707
1-(4-ethylphenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81409318
(2R)-N-carbamoyl-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769401
(2R)-N-carbamoyl-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769399
1-(4-ethylphenyl)-N-[(1R)-1-thiophen-2-ylethyl]propan-1-amine
CID 81399236

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine?
The IUPAC name of (1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine (CID 8769570) is (1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine.
What is the SMILES notation for (1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine?
The canonical SMILES for (1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine is CCc1ccc([C@H](N[C@H](C)c2nnc(-c3cccs3)o2)c2cccs2)cc1.
What is the InChIKey of (1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine?
The InChIKey is AJGDNMCMUWXYBL-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-3-15-8-10-16(11-9-15)19(17-6-4-12-26-17)22-14(2)20-23-24-21(25-20)18-7-5-13-27-18/h4-14,19,22H,3H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of (1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine?
(1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine has a molecular weight of 395.55 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine is sourced from PubChem (CID 8769570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).