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

C16H16ClN3OS — CID 51936492

IUPAC(1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESC[C@@H](c1nc(-c2cccs2)no1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H16ClN3OS/c1-11(20(2)10-12-6-3-4-7-13(12)17)16-18-15(19-21-16)14-8-5-9-22-14/h3-9,11H,10H2,1-2H3/t11-/m0/s1
InChIKeyBSCQOOHTAHHSNE-NSHDSACASA-N
MW333.84 g/mol
LogP4.64
Rot. Bonds5

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

(1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 51936492) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is (1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID51936492
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name(1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESC[C@@H](c1nc(-c2cccs2)no1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H16ClN3OS/c1-11(20(2)10-12-6-3-4-7-13(12)17)16-18-15(19-21-16)14-8-5-9-22-14/h3-9,11H,10H2,1-2H3/t11-/m0/s1
InChIKeyBSCQOOHTAHHSNE-NSHDSACASA-N
XLogP4.64
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 9042861
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 55590960
(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 40800258
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amino]acetamide
CID 71985268
(1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 9042506
2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 55096844
N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-1-amine
CID 60752359
N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanamide
CID 42948809
5-[(1S)-1-(4-ethylpiperazin-1-yl)ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 95153364
1-[N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]anilino]propan-2-ol
CID 51106348
1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 53278504
2-(4-methoxyphenyl)-2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]ethanol
CID 111122603

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of (1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine (CID 51936492) is (1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for (1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine is C[C@@H](c1nc(-c2cccs2)no1)N(C)Cc1ccccc1Cl.
What is the InChIKey of (1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is BSCQOOHTAHHSNE-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-11(20(2)10-12-6-3-4-7-13(12)17)16-18-15(19-21-16)14-8-5-9-22-14/h3-9,11H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine?
(1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 333.84 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 51936492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).