methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C16H27N3OS+2 — CID 2095477

IUPACmethyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)C1CC[NH+](C)CC1
InChIInChI=1S/C16H25N3OS/c1-18-10-8-13(9-11-18)19(2)12-16(20)17-14-6-4-5-7-15(14)21-3/h4-7,13H,8-12H2,1-3H3,(H,17,20)/p+2
InChIKeySLGTVEQLQMNMDK-UHFFFAOYSA-P
MW309.48 g/mol
LogP-0.46
Rot. Bonds5

About methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 2095477) has the molecular formula C16H27N3OS+2 and a molecular weight of 309.48 g/mol. Its IUPAC name is methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Namemethyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID2095477
Molecular FormulaC16H27N3OS+2
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Namemethyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)C1CC[NH+](C)CC1
InChIInChI=1S/C16H25N3OS/c1-18-10-8-13(9-11-18)19(2)12-16(20)17-14-6-4-5-7-15(14)21-3/h4-7,13H,8-12H2,1-3H3,(H,17,20)/p+2
InChIKeySLGTVEQLQMNMDK-UHFFFAOYSA-P
XLogP-0.46
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 2095189
cyclohexyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8902222
[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814420
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium
CID 9104939
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9166290
1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531098
3-cyclopentyl-N-(2-methylsulfanylphenyl)propanamide
CID 112789217
2-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid
CID 60833392
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8813258
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190

Frequently Asked Questions

What is the IUPAC name of methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 2095477) is methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CSc1ccccc1NC(=O)C[NH+](C)C1CC[NH+](C)CC1.
What is the InChIKey of methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is SLGTVEQLQMNMDK-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H25N3OS/c1-18-10-8-13(9-11-18)19(2)12-16(20)17-14-6-4-5-7-15(14)21-3/h4-7,13H,8-12H2,1-3H3,(H,17,20)/p+2.
What are the key properties of methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 309.48 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(1-methylpiperidin-1-ium-4-yl)-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 2095477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).