[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C21H19ClN3OS+ — CID 8868523

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]Cc2nc(-c3ccc(Cl)cc3)no2)c2cccs2)cc1
InChIInChI=1S/C21H18ClN3OS/c1-14-4-6-15(7-5-14)20(18-3-2-12-27-18)23-13-19-24-21(25-26-19)16-8-10-17(22)11-9-16/h2-12,20,23H,13H2,1H3/p+1/t20-/m0/s1
InChIKeyJNXNXZAPJHMOQD-FQEVSTJZSA-O
MW396.92 g/mol
LogP4.61
Rot. Bonds6

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8868523) has the molecular formula C21H19ClN3OS+ and a molecular weight of 396.92 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8868523
Molecular FormulaC21H19ClN3OS+
Molecular Weight396.92 g/mol
Exact Mass396.09
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]Cc2nc(-c3ccc(Cl)cc3)no2)c2cccs2)cc1
InChIInChI=1S/C21H18ClN3OS/c1-14-4-6-15(7-5-14)20(18-3-2-12-27-18)23-13-19-24-21(25-26-19)16-8-10-17(22)11-9-16/h2-12,20,23H,13H2,1H3/p+1/t20-/m0/s1
InChIKeyJNXNXZAPJHMOQD-FQEVSTJZSA-O
XLogP4.61
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864576
(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine
CID 8868524
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylazanium
CID 7385191
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 8867233
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051494
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-bis(thiophen-2-ylmethyl)azanium
CID 8801280
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052447
3-(4-chlorophenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007733
1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine
CID 46601298
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46588539
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722510

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 8868523) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@H]([NH2+]Cc2nc(-c3ccc(Cl)cc3)no2)c2cccs2)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is JNXNXZAPJHMOQD-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H18ClN3OS/c1-14-4-6-15(7-5-14)20(18-3-2-12-27-18)23-13-19-24-21(25-26-19)16-8-10-17(22)11-9-16/h2-12,20,23H,13H2,1H3/p+1/t20-/m0/s1.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 396.92 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8868523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).