5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

C26H26N4O2S — CID 158308239

IUPAC5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCCCN1C(=O)CC2Cc3c(-c4nnc(-c5ccc(OC(C)C)c(C#N)c5)s4)cccc3C21
InChIInChI=1S/C26H26N4O2S/c1-4-10-30-23(31)13-17-12-21-19(24(17)30)6-5-7-20(21)26-29-28-25(33-26)16-8-9-22(32-15(2)3)18(11-16)14-27/h5-9,11,15,17,24H,4,10,12-13H2,1-3H3
InChIKeyHAWBHLXBIIIFCU-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.39
Rot. Bonds6

About 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 158308239) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID158308239
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCCCN1C(=O)CC2Cc3c(-c4nnc(-c5ccc(OC(C)C)c(C#N)c5)s4)cccc3C21
InChIInChI=1S/C26H26N4O2S/c1-4-10-30-23(31)13-17-12-21-19(24(17)30)6-5-7-20(21)26-29-28-25(33-26)16-8-9-22(32-15(2)3)18(11-16)14-27/h5-9,11,15,17,24H,4,10,12-13H2,1-3H3
InChIKeyHAWBHLXBIIIFCU-UHFFFAOYSA-N
XLogP5.39
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 138703218
3-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]propanoic acid
CID 145445673
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 76735852
2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid
CID 158839988
ethyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetate
CID 138703316
5-[5-[1-(azetidin-1-yl)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 118358618
5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 145445598
5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 67284202
5-[5-(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 71014046
2-[(3aS,8bR)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]-N,N-dimethylacetamide
CID 145445696
5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 138704985
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetamide
CID 123729602

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 158308239) is 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is CCCN1C(=O)CC2Cc3c(-c4nnc(-c5ccc(OC(C)C)c(C#N)c5)s4)cccc3C21.
What is the InChIKey of 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is HAWBHLXBIIIFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-4-10-30-23(31)13-17-12-21-19(24(17)30)6-5-7-20(21)26-29-28-25(33-26)16-8-9-22(32-15(2)3)18(11-16)14-27/h5-9,11,15,17,24H,4,10,12-13H2,1-3H3.
What are the key properties of 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 458.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 158308239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).