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

C18H21N4O3S+ — CID 9040447

IUPAC[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
SMILESCOc1ccc(NC(=O)C[NH+](C)[C@@H](C)c2nnc(-c3cccs3)o2)cc1
InChIInChI=1S/C18H20N4O3S/c1-12(17-20-21-18(25-17)15-5-4-10-26-15)22(2)11-16(23)19-13-6-8-14(24-3)9-7-13/h4-10,12H,11H2,1-3H3,(H,19,23)/p+1/t12-/m0/s1
InChIKeyULZUIDHKDLYLAV-LBPRGKRZSA-O
MW373.46 g/mol
LogP2.02
Rot. Bonds7

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

[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (PubChem CID 9040447) has the molecular formula C18H21N4O3S+ and a molecular weight of 373.46 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
PubChem CID9040447
Molecular FormulaC18H21N4O3S+
Molecular Weight373.46 g/mol
Exact Mass373.13
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
SMILESCOc1ccc(NC(=O)C[NH+](C)[C@@H](C)c2nnc(-c3cccs3)o2)cc1
InChIInChI=1S/C18H20N4O3S/c1-12(17-20-21-18(25-17)15-5-4-10-26-15)22(2)11-16(23)19-13-6-8-14(24-3)9-7-13/h4-10,12H,11H2,1-3H3,(H,19,23)/p+1/t12-/m0/s1
InChIKeyULZUIDHKDLYLAV-LBPRGKRZSA-O
XLogP2.02
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium
CID 8816386
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 8768581
[2-(4-methoxyanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9375255
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8786329
(5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9039750
N-(4-ethoxyphenyl)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 110335290
(4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9042775
N-phenyl-2-[4-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]acetamide
CID 55516747
4-methoxy-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 110322294
N-(4-methoxyphenyl)-2-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)acetamide
CID 9125297
N-(4-methoxyphenyl)-2-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
CID 53162088

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (CID 9040447) is [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is COc1ccc(NC(=O)C[NH+](C)[C@@H](C)c2nnc(-c3cccs3)o2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The InChIKey is ULZUIDHKDLYLAV-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H20N4O3S/c1-12(17-20-21-18(25-17)15-5-4-10-26-15)22(2)11-16(23)19-13-6-8-14(24-3)9-7-13/h4-10,12H,11H2,1-3H3,(H,19,23)/p+1/t12-/m0/s1.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium has a molecular weight of 373.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is sourced from PubChem (CID 9040447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).