[1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate

C19H24N2O4S — CID 166279076

IUPAC[1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate
SMILESCC(OC(=O)c1cccc(SC(C)C(=O)N2CCC2)c1)C(=O)N1CCC1
InChIInChI=1S/C19H24N2O4S/c1-13(17(22)20-8-4-9-20)25-19(24)15-6-3-7-16(12-15)26-14(2)18(23)21-10-5-11-21/h3,6-7,12-14H,4-5,8-11H2,1-2H3
InChIKeyVLNGDVZRGGODGP-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.18
Rot. Bonds6

About [1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate

[1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate (PubChem CID 166279076) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is [1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate
PubChem CID166279076
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name[1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate
SMILESCC(OC(=O)c1cccc(SC(C)C(=O)N2CCC2)c1)C(=O)N1CCC1
InChIInChI=1S/C19H24N2O4S/c1-13(17(22)20-8-4-9-20)25-19(24)15-6-3-7-16(12-15)26-14(2)18(23)21-10-5-11-21/h3,6-7,12-14H,4-5,8-11H2,1-2H3
InChIKeyVLNGDVZRGGODGP-UHFFFAOYSA-N
XLogP2.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate?
The IUPAC name of [1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate (CID 166279076) is [1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate.
What is the SMILES notation for [1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate?
The canonical SMILES for [1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate is CC(OC(=O)c1cccc(SC(C)C(=O)N2CCC2)c1)C(=O)N1CCC1.
What is the InChIKey of [1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate?
The InChIKey is VLNGDVZRGGODGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-13(17(22)20-8-4-9-20)25-19(24)15-6-3-7-16(12-15)26-14(2)18(23)21-10-5-11-21/h3,6-7,12-14H,4-5,8-11H2,1-2H3.
What are the key properties of [1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate?
[1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate has a molecular weight of 376.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate is sourced from PubChem (CID 166279076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).