[3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate

C23H40N4O4S — CID 21418621

IUPAC[3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate
SMILESCCCCCCc1nnc(N2C(=O)N(CCCCC)CCC2OC(=O)OCCCCC)s1
InChIInChI=1S/C23H40N4O4S/c1-4-7-10-11-14-19-24-25-21(32-19)27-20(31-23(29)30-18-13-9-6-3)15-17-26(22(27)28)16-12-8-5-2/h20H,4-18H2,1-3H3
InChIKeyWROOSICOEHZHFR-UHFFFAOYSA-N
MW468.66 g/mol
LogP6.15
Rot. Bonds15

About [3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate

[3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate (PubChem CID 21418621) has the molecular formula C23H40N4O4S and a molecular weight of 468.66 g/mol. Its IUPAC name is [3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate.

Molecular Properties

Compound Name[3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate
PubChem CID21418621
Molecular FormulaC23H40N4O4S
Molecular Weight468.66 g/mol
Exact Mass468.28
IUPAC Name[3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate
SMILESCCCCCCc1nnc(N2C(=O)N(CCCCC)CCC2OC(=O)OCCCCC)s1
InChIInChI=1S/C23H40N4O4S/c1-4-7-10-11-14-19-24-25-21(32-19)27-20(31-23(29)30-18-13-9-6-3)15-17-26(22(27)28)16-12-8-5-2/h20H,4-18H2,1-3H3
InChIKeyWROOSICOEHZHFR-UHFFFAOYSA-N
XLogP6.15
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-4-hydroxy-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-2-one
CID 21400119
[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-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-pentylimidazolidin-2-one
CID 70634370
[1-methyl-2-oxo-3-(5-pentylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] N-(4-hexylphenyl)carbamate
CID 21404034
pentyl N-(5-pentyl-1,3,4-thiadiazol-2-yl)carbamate
CID 2207802
1,3-dioctylimidazolidin-2-one
CID 19987667
3-hydroxy-1-pentylpyrrolidin-2-one
CID 117014185
hexoxycarbonyl hexyl carbonate
CID 18974231
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674

Frequently Asked Questions

What is the IUPAC name of [3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate?
The IUPAC name of [3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate (CID 21418621) is [3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate.
What is the SMILES notation for [3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate?
The canonical SMILES for [3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate is CCCCCCc1nnc(N2C(=O)N(CCCCC)CCC2OC(=O)OCCCCC)s1.
What is the InChIKey of [3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate?
The InChIKey is WROOSICOEHZHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O4S/c1-4-7-10-11-14-19-24-25-21(32-19)27-20(31-23(29)30-18-13-9-6-3)15-17-26(22(27)28)16-12-8-5-2/h20H,4-18H2,1-3H3.
What are the key properties of [3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate?
[3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate has a molecular weight of 468.66 g/mol, XLogP of 6.15, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-pentyl-1,3-diazinan-4-yl] pentyl carbonate is sourced from PubChem (CID 21418621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).