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

C21H18ClN3OS — CID 8868524

IUPAC(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine
SMILESCc1ccc([C@H](NCc2nc(-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/t20-/m0/s1
InChIKeyJNXNXZAPJHMOQD-FQEVSTJZSA-N
MW395.92 g/mol
LogP5.64
Rot. Bonds6

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

(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine (PubChem CID 8868524) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine
PubChem CID8868524
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine
SMILESCc1ccc([C@H](NCc2nc(-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/t20-/m0/s1
InChIKeyJNXNXZAPJHMOQD-FQEVSTJZSA-N
XLogP5.64
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine
CID 46601298
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868523
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 55897601
(1R)-N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 8863493
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-bis(thiophen-2-ylmethyl)azanium
CID 8801280
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-ylpropanamide
CID 56791234
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-fluorophenyl)-1-thiophen-2-ylmethanamine
CID 51088463
N-[(4-methylphenyl)methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 43224410
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 4899070
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline
CID 51253008

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine?
The IUPAC name of (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine (CID 8868524) is (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine.
What is the SMILES notation for (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine?
The canonical SMILES for (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine is Cc1ccc([C@H](NCc2nc(-c3ccc(Cl)cc3)no2)c2cccs2)cc1.
What is the InChIKey of (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine?
The InChIKey is JNXNXZAPJHMOQD-FQEVSTJZSA-N. 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/t20-/m0/s1.
What are the key properties of (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine?
(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine has a molecular weight of 395.92 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 8868524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).