4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane

C19H31N5O5S — CID 160842870

IUPAC4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane
SMILESC1=NCCO1.C1=NOCC1.C1CCSC1.C1COCN1.c1cnoc1.c1cocn1
InChIInChI=1S/C4H8S.C3H7NO.C3H5NO.C3H3NO.C3H5NO.C3H3NO/c1-2-4-5-3-1;3*1-2-5-3-4-1;2*1-2-4-5-3-1/h1-4H2;4H,1-3H2;3H,1-2H2;1-3H;2H,1,3H2;1-3H
InChIKeySIGJOCSCZCXRPC-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.86
Rot. Bonds

About 4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane

4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane (PubChem CID 160842870) has the molecular formula C19H31N5O5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane.

Molecular Properties

Compound Name4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane
PubChem CID160842870
Molecular FormulaC19H31N5O5S
Molecular Weight441.55 g/mol
Exact Mass441.20
IUPAC Name4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane
SMILESC1=NCCO1.C1=NOCC1.C1CCSC1.C1COCN1.c1cnoc1.c1cocn1
InChIInChI=1S/C4H8S.C3H7NO.C3H5NO.C3H3NO.C3H5NO.C3H3NO/c1-2-4-5-3-1;3*1-2-5-3-4-1;2*1-2-4-5-3-1/h1-4H2;4H,1-3H2;3H,1-2H2;1-3H;2H,1,3H2;1-3H
InChIKeySIGJOCSCZCXRPC-UHFFFAOYSA-N
XLogP2.86
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane?
The IUPAC name of 4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane (CID 160842870) is 4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane.
What is the SMILES notation for 4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane?
The canonical SMILES for 4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane is C1=NCCO1.C1=NOCC1.C1CCSC1.C1COCN1.c1cnoc1.c1cocn1.
What is the InChIKey of 4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane?
The InChIKey is SIGJOCSCZCXRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S.C3H7NO.C3H5NO.C3H3NO.C3H5NO.C3H3NO/c1-2-4-5-3-1;3*1-2-5-3-4-1;2*1-2-4-5-3-1/h1-4H2;4H,1-3H2;3H,1-2H2;1-3H;2H,1,3H2;1-3H.
What are the key properties of 4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane?
4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane has a molecular weight of 441.55 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,2-oxazole;4,5-dihydro-1,3-oxazole;1,2-oxazole;1,3-oxazole;1,3-oxazolidine;thiolane is sourced from PubChem (CID 160842870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).