[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate

C20H30N4O3S — CID 21481915

IUPAC[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate
SMILESC/C=C/CCN1CCC(OC(=O)CCCC)N(c2nnc(C3CCC3)s2)C1=O
InChIInChI=1S/C20H30N4O3S/c1-3-5-7-13-23-14-12-16(27-17(25)11-6-4-2)24(20(23)26)19-22-21-18(28-19)15-9-8-10-15/h3,5,15-16H,4,6-14H2,1-2H3/b5-3+
InChIKeyRGXNBOKJCSTYGA-HWKANZROSA-N
MW406.55 g/mol
LogP4.46
Rot. Bonds9

About [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate

[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate (PubChem CID 21481915) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate.

Molecular Properties

Compound Name[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate
PubChem CID21481915
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate
SMILESC/C=C/CCN1CCC(OC(=O)CCCC)N(c2nnc(C3CCC3)s2)C1=O
InChIInChI=1S/C20H30N4O3S/c1-3-5-7-13-23-14-12-16(27-17(25)11-6-4-2)24(20(23)26)19-22-21-18(28-19)15-9-8-10-15/h3,5,15-16H,4,6-14H2,1-2H3/b5-3+
InChIKeyRGXNBOKJCSTYGA-HWKANZROSA-N
XLogP4.46
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-pentylimidazolidin-2-one
CID 70634370
1-[(E)-hex-4-enyl]-4-hydroxy-3-(5-propoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
CID 21400095
[3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate
CID 21418621
[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
1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
CID 21400119
(1-hydroxy-2,5-dioxo-4-pentanoyloxypyrrolidin-3-yl) pentanoate
CID 22178419
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
1-ethyl-4-hydroxy-3-(5-methoxy-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
CID 21400110
cyclobutyl pentadecanoate
CID 46229794
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108753398
1-(5-hex-4-enyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-4-(methoxymethyl)-3-methylimidazolidin-2-one
CID 70619911
[3-(5-ethoxy-1,3,4-thiadiazol-2-yl)-1-(3-ethylpent-1-yn-3-yl)-2-oxo-1,3-diazinan-4-yl] N-(2-cyclobutylphenyl)carbamate
CID 21404010

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate?
The IUPAC name of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate (CID 21481915) is [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate.
What is the SMILES notation for [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate?
The canonical SMILES for [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate is C/C=C/CCN1CCC(OC(=O)CCCC)N(c2nnc(C3CCC3)s2)C1=O.
What is the InChIKey of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate?
The InChIKey is RGXNBOKJCSTYGA-HWKANZROSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-3-5-7-13-23-14-12-16(27-17(25)11-6-4-2)24(20(23)26)19-22-21-18(28-19)15-9-8-10-15/h3,5,15-16H,4,6-14H2,1-2H3/b5-3+.
What are the key properties of [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate?
[3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate has a molecular weight of 406.55 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-[(E)-pent-3-enyl]-1,3-diazinan-4-yl] pentanoate is sourced from PubChem (CID 21481915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).