[3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate

C20H23ClN4O4S — CID 54567881

IUPAC[3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate
SMILESCN1CCC(OC(=O)Oc2cccc(CCCl)c2)N(c2nnc(C3CCC3)s2)C1=O
InChIInChI=1S/C20H23ClN4O4S/c1-24-11-9-16(29-20(27)28-15-7-2-4-13(12-15)8-10-21)25(19(24)26)18-23-22-17(30-18)14-5-3-6-14/h2,4,7,12,14,16H,3,5-6,8-11H2,1H3
InChIKeyZVCYESRDDQMSQO-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.39
Rot. Bonds6

About [3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate

[3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate (PubChem CID 54567881) has the molecular formula C20H23ClN4O4S and a molecular weight of 450.95 g/mol. Its IUPAC name is [3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate.

Molecular Properties

Compound Name[3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate
PubChem CID54567881
Molecular FormulaC20H23ClN4O4S
Molecular Weight450.95 g/mol
Exact Mass450.11
IUPAC Name[3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate
SMILESCN1CCC(OC(=O)Oc2cccc(CCCl)c2)N(c2nnc(C3CCC3)s2)C1=O
InChIInChI=1S/C20H23ClN4O4S/c1-24-11-9-16(29-20(27)28-15-7-2-4-13(12-15)8-10-21)25(19(24)26)18-23-22-17(30-18)14-5-3-6-14/h2,4,7,12,14,16H,3,5-6,8-11H2,1H3
InChIKeyZVCYESRDDQMSQO-UHFFFAOYSA-N
XLogP4.39
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate
CID 21481870
benzyl [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate
CID 21418649
3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-methyl-1,3-diazinan-2-one
CID 21481855
3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-methyl-1,3-diazinan-2-one
CID 21481857
[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate
CID 21481915
3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-ethyl-4-hydroxy-1,3-diazinan-2-one
CID 21481917
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 108729749
N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 86719123
O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate
CID 54462917
3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-pentylimidazolidin-2-one
CID 70634370
[3-[3-(4-methylpiperazin-1-yl)propyl]phenyl] cyclopropanecarboxylate
CID 170863719
N-[5-[3-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 158773353

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate?
The IUPAC name of [3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate (CID 54567881) is [3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate.
What is the SMILES notation for [3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate?
The canonical SMILES for [3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate is CN1CCC(OC(=O)Oc2cccc(CCCl)c2)N(c2nnc(C3CCC3)s2)C1=O.
What is the InChIKey of [3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate?
The InChIKey is ZVCYESRDDQMSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4S/c1-24-11-9-16(29-20(27)28-15-7-2-4-13(12-15)8-10-21)25(19(24)26)18-23-22-17(30-18)14-5-3-6-14/h2,4,7,12,14,16H,3,5-6,8-11H2,1H3.
What are the key properties of [3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate?
[3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate has a molecular weight of 450.95 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)phenyl] [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] carbonate is sourced from PubChem (CID 54567881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).