N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide

C25H24N4O4 — CID 142284661

IUPACN-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1c2cccc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)c2C2CC21
InChIInChI=1S/C25H24N4O4/c1-13(2)32-20-8-7-14(9-15(20)11-26)25-28-24(29-33-25)17-6-4-5-16-22(17)18-10-19(18)23(16)27-21(30)12-31-3/h4-9,13,18-19,23H,10,12H2,1-3H3,(H,27,30)
InChIKeyKTBNXZVZTILZOF-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.98
Rot. Bonds7

About N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide

N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide (PubChem CID 142284661) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide
PubChem CID142284661
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC NameN-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1c2cccc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)c2C2CC21
InChIInChI=1S/C25H24N4O4/c1-13(2)32-20-8-7-14(9-15(20)11-26)25-28-24(29-33-25)17-6-4-5-16-22(17)18-10-19(18)23(16)27-21(30)12-31-3/h4-9,13,18-19,23H,10,12H2,1-3H3,(H,27,30)
InChIKeyKTBNXZVZTILZOF-UHFFFAOYSA-N
XLogP3.98
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide with MolForge

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Related Compounds

N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 58344783
N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide
CID 142284688
5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284625
5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284662
5-[3-[(1R)-1-[[(2R)-3-oxobutan-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344779
2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 67198246
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-diethylacetamide
CID 76768359
5-[3-[1-(1-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 146476680
(3R)-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 58344892
N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-hydroxyazetidine-1-carboxamide
CID 52939777
5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938427
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]methylamino]propanoic acid
CID 123657072

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide?
The IUPAC name of N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide (CID 142284661) is N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide?
The canonical SMILES for N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide is COCC(=O)NC1c2cccc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)c2C2CC21.
What is the InChIKey of N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide?
The InChIKey is KTBNXZVZTILZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-13(2)32-20-8-7-14(9-15(20)11-26)25-28-24(29-33-25)17-6-4-5-16-22(17)18-10-19(18)23(16)27-21(30)12-31-3/h4-9,13,18-19,23H,10,12H2,1-3H3,(H,27,30).
What are the key properties of N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide?
N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide has a molecular weight of 444.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide is sourced from PubChem (CID 142284661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).