2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide

C29H35N5O4 — CID 166737001

IUPAC2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide
SMILESCCC1(CN(C=O)CC(=O)N(C)C)CCc2c(C3=NC(c4ccc(OC(C)C)c(C#N)c4)ON3)cccc21
InChIInChI=1S/C29H35N5O4/c1-6-29(17-34(18-35)16-26(36)33(4)5)13-12-22-23(8-7-9-24(22)29)27-31-28(38-32-27)20-10-11-25(37-19(2)3)21(14-20)15-30/h7-11,14,18-19,28H,6,12-13,16-17H2,1-5H3,(H,31,32)
InChIKeyCOCLXFVLGGRNAX-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.47
Rot. Bonds10

About 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide

2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide (PubChem CID 166737001) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide
PubChem CID166737001
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide
SMILESCCC1(CN(C=O)CC(=O)N(C)C)CCc2c(C3=NC(c4ccc(OC(C)C)c(C#N)c4)ON3)cccc21
InChIInChI=1S/C29H35N5O4/c1-6-29(17-34(18-35)16-26(36)33(4)5)13-12-22-23(8-7-9-24(22)29)27-31-28(38-32-27)20-10-11-25(37-19(2)3)21(14-20)15-30/h7-11,14,18-19,28H,6,12-13,16-17H2,1-5H3,(H,31,32)
InChIKeyCOCLXFVLGGRNAX-UHFFFAOYSA-N
XLogP3.47
TPSA107.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide (CID 166737001) is 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide is CCC1(CN(C=O)CC(=O)N(C)C)CCc2c(C3=NC(c4ccc(OC(C)C)c(C#N)c4)ON3)cccc21.
What is the InChIKey of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide?
The InChIKey is COCLXFVLGGRNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-6-29(17-34(18-35)16-26(36)33(4)5)13-12-22-23(8-7-9-24(22)29)27-31-28(38-32-27)20-10-11-25(37-19(2)3)21(14-20)15-30/h7-11,14,18-19,28H,6,12-13,16-17H2,1-5H3,(H,31,32).
What are the key properties of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide?
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide has a molecular weight of 517.63 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl-formylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 166737001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).