1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one

C22H21N5O4S — CID 163769929

IUPAC1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one
SMILESO=C1CC2CC3=C(c4noc(-c5cc(-c6nccs6)on5)n4)CCC=C3C2N1CCCO
InChIInChI=1S/C22H21N5O4S/c28-7-2-6-27-18(29)10-12-9-15-13(19(12)27)3-1-4-14(15)20-24-21(31-26-20)16-11-17(30-25-16)22-23-5-8-32-22/h3,5,8,11-12,19,28H,1-2,4,6-7,9-10H2
InChIKeyMFNXNHOBBUWGFS-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.33
Rot. Bonds6

About 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one

1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 163769929) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one
PubChem CID163769929
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one
SMILESO=C1CC2CC3=C(c4noc(-c5cc(-c6nccs6)on5)n4)CCC=C3C2N1CCCO
InChIInChI=1S/C22H21N5O4S/c28-7-2-6-27-18(29)10-12-9-15-13(19(12)27)3-1-4-14(15)20-24-21(31-26-20)16-11-17(30-25-16)22-23-5-8-32-22/h3,5,8,11-12,19,28H,1-2,4,6-7,9-10H2
InChIKeyMFNXNHOBBUWGFS-UHFFFAOYSA-N
XLogP3.33
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one (CID 163769929) is 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one is O=C1CC2CC3=C(c4noc(-c5cc(-c6nccs6)on5)n4)CCC=C3C2N1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is MFNXNHOBBUWGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c28-7-2-6-27-18(29)10-12-9-15-13(19(12)27)3-1-4-14(15)20-24-21(31-26-20)16-11-17(30-25-16)22-23-5-8-32-22/h3,5,8,11-12,19,28H,1-2,4,6-7,9-10H2.
What are the key properties of 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one?
1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 451.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,6,7,8b-hexahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 163769929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).