benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate

C19H24N4O4S — CID 21418649

IUPACbenzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate
SMILESCN1CCC(OC(=O)OCc2ccccc2)N(c2nnc(C(C)(C)C)s2)C1=O
InChIInChI=1S/C19H24N4O4S/c1-19(2,3)15-20-21-16(28-15)23-14(10-11-22(4)17(23)24)27-18(25)26-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3
InChIKeyCFKFCIAFFAGMTG-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.78
Rot. Bonds4

About benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate

benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate (PubChem CID 21418649) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate.

Molecular Properties

Compound Namebenzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate
PubChem CID21418649
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Namebenzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate
SMILESCN1CCC(OC(=O)OCc2ccccc2)N(c2nnc(C(C)(C)C)s2)C1=O
InChIInChI=1S/C19H24N4O4S/c1-19(2,3)15-20-21-16(28-15)23-14(10-11-22(4)17(23)24)27-18(25)26-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3
InChIKeyCFKFCIAFFAGMTG-UHFFFAOYSA-N
XLogP3.78
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate 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

benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 67831687
benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 138622025
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
CID 134590867
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate
CID 174994192
phenylmethoxycarbonyl acetate
CID 88811715
benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate
CID 106484360
benzyl (1-hydroxy-3-methyl-5-oxo-2H-pyrrol-2-yl) carbonate
CID 146290050

Frequently Asked Questions

What is the IUPAC name of benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate?
The IUPAC name of benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate (CID 21418649) is benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate.
What is the SMILES notation for benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate?
The canonical SMILES for benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate is CN1CCC(OC(=O)OCc2ccccc2)N(c2nnc(C(C)(C)C)s2)C1=O.
What is the InChIKey of benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate?
The InChIKey is CFKFCIAFFAGMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-19(2,3)15-20-21-16(28-15)23-14(10-11-22(4)17(23)24)27-18(25)26-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3.
What are the key properties of benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate?
benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate has a molecular weight of 404.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate is sourced from PubChem (CID 21418649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).