2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate

C20H27N2O2S+ — CID 3137536

IUPAC2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate
SMILESCc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1CC#N
InChIInChI=1S/C20H27N2O2S/c1-14-17(25-13-22(14)5-4-21)3-6-24-18(23)20-10-15-7-16(11-20)9-19(2,8-15)12-20/h13,15-16H,3,5-12H2,1-2H3/q+1
InChIKeyWYESXHHXQSLESP-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.56
Rot. Bonds5

About 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate

2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate (PubChem CID 3137536) has the molecular formula C20H27N2O2S+ and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate
PubChem CID3137536
Molecular FormulaC20H27N2O2S+
Molecular Weight359.52 g/mol
Exact Mass359.18
IUPAC Name2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate
SMILESCc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1CC#N
InChIInChI=1S/C20H27N2O2S/c1-14-17(25-13-22(14)5-4-21)3-6-24-18(23)20-10-15-7-16(11-20)9-19(2,8-15)12-20/h13,15-16H,3,5-12H2,1-2H3/q+1
InChIKeyWYESXHHXQSLESP-UHFFFAOYSA-N
XLogP3.56
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate
CID 98121118
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-1-carboxylate);chloride;hydrochloride
CID 126467867
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(3-methyl-1-adamantyl)acetate
CID 2852266
carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate
CID 160838459
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(2-adamantyl)acetate
CID 1109359
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
CID 21205610
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
bis[2-(3-dodecyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl] butanedioate
CID 11586104
2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 2084263
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
CID 4192750

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate?
The IUPAC name of 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate (CID 3137536) is 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate.
What is the SMILES notation for 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate?
The canonical SMILES for 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate is Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1CC#N.
What is the InChIKey of 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate?
The InChIKey is WYESXHHXQSLESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O2S/c1-14-17(25-13-22(14)5-4-21)3-6-24-18(23)20-10-15-7-16(11-20)9-19(2,8-15)12-20/h13,15-16H,3,5-12H2,1-2H3/q+1.
What are the key properties of 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate?
2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate has a molecular weight of 359.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate is sourced from PubChem (CID 3137536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).