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

C16H17ClN3OS+ — CID 9041858

IUPAC(3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
SMILESC[C@@H](c1nnc(-c2cccs2)o1)[NH+](C)Cc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3OS/c1-11(20(2)10-12-5-3-6-13(17)9-12)15-18-19-16(21-15)14-7-4-8-22-14/h3-9,11H,10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyIIXAKQLXLJNDSI-NSHDSACASA-O
MW334.85 g/mol
LogP3.23
Rot. Bonds5

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

(3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (PubChem CID 9041858) has the molecular formula C16H17ClN3OS+ and a molecular weight of 334.85 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
PubChem CID9041858
Molecular FormulaC16H17ClN3OS+
Molecular Weight334.85 g/mol
Exact Mass334.08
IUPAC Name(3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
SMILESC[C@@H](c1nnc(-c2cccs2)o1)[NH+](C)Cc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3OS/c1-11(20(2)10-12-5-3-6-13(17)9-12)15-18-19-16(21-15)14-7-4-8-22-14/h3-9,11H,10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyIIXAKQLXLJNDSI-NSHDSACASA-O
XLogP3.23
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9042775
(2-chloro-6-fluorophenyl)methyl-methyl-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9042575
(5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9039750
[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595463
(4-chlorophenyl)methyl-methyl-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8540659
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 8768581
2-thiophen-2-yl-5-[(1S)-1-(2,4,5-trichlorophenoxy)ethyl]-1,3,4-oxadiazole
CID 7701319
(1S)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 9042506
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92568358
2-[(1R)-1-(2-bromo-4-chlorophenoxy)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 7706077
(1R)-1-(4-chlorophenyl)-N-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9043981
N-ethyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 60661957

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The IUPAC name of (3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (CID 9041858) is (3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.
What is the SMILES notation for (3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The canonical SMILES for (3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is C[C@@H](c1nnc(-c2cccs2)o1)[NH+](C)Cc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The InChIKey is IIXAKQLXLJNDSI-NSHDSACASA-O. The full InChI is InChI=1S/C16H16ClN3OS/c1-11(20(2)10-12-5-3-6-13(17)9-12)15-18-19-16(21-15)14-7-4-8-22-14/h3-9,11H,10H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
(3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium has a molecular weight of 334.85 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is sourced from PubChem (CID 9041858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).