[2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

C16H18N3OS+ — CID 9433840

IUPAC[2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H17N3OS/c1-12-7-8-21-15(12)10-19(2)11-16(20)18-14-5-3-13(9-17)4-6-14/h3-8H,10-11H2,1-2H3,(H,18,20)/p+1
InChIKeyCPMCGWJKLOQHLV-UHFFFAOYSA-O
MW300.41 g/mol
LogP1.58
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

[2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (PubChem CID 9433840) has the molecular formula C16H18N3OS+ and a molecular weight of 300.41 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
PubChem CID9433840
Molecular FormulaC16H18N3OS+
Molecular Weight300.41 g/mol
Exact Mass300.12
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H17N3OS/c1-12-7-8-21-15(12)10-19(2)11-16(20)18-14-5-3-13(9-17)4-6-14/h3-8H,10-11H2,1-2H3,(H,18,20)/p+1
InChIKeyCPMCGWJKLOQHLV-UHFFFAOYSA-O
XLogP1.58
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433890
[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9166886
methyl-[2-(3-methylsulfonylanilino)-2-oxoethyl]-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804558
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804522
[2-(4-cyanoanilino)-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 2698653
[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433704
[2-(4-cyanoanilino)-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8797849
(2R)-N-(4-cyanophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 9434065
2-(4-bromophenoxy)ethyl-[2-(4-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288880
(3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588703
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9167380

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (CID 9433840) is [2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is Cc1ccsc1C[NH+](C)CC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The InChIKey is CPMCGWJKLOQHLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3OS/c1-12-7-8-21-15(12)10-19(2)11-16(20)18-14-5-3-13(9-17)4-6-14/h3-8H,10-11H2,1-2H3,(H,18,20)/p+1.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
[2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium has a molecular weight of 300.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9433840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).