methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate

C24H24N4O3S — CID 67193317

IUPACmethyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate
SMILESCOC(=O)CNC1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/C24H24N4O3S/c1-14(2)31-21-10-7-15(11-16(21)12-25)23-27-28-24(32-23)19-6-4-5-18-17(19)8-9-20(18)26-13-22(29)30-3/h4-7,10-11,14,20,26H,8-9,13H2,1-3H3
InChIKeyMNADDIOQXNPQOT-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.28
Rot. Bonds7

About methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate

methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate (PubChem CID 67193317) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate
PubChem CID67193317
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Namemethyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate
SMILESCOC(=O)CNC1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/C24H24N4O3S/c1-14(2)31-21-10-7-15(11-16(21)12-25)23-27-28-24(32-23)19-6-4-5-18-17(19)8-9-20(18)26-13-22(29)30-3/h4-7,10-11,14,20,26H,8-9,13H2,1-3H3
InChIKeyMNADDIOQXNPQOT-UHFFFAOYSA-N
XLogP4.28
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate?
The IUPAC name of methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate (CID 67193317) is methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate is COC(=O)CNC1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21.
What is the InChIKey of methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate?
The InChIKey is MNADDIOQXNPQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-14(2)31-21-10-7-15(11-16(21)12-25)23-27-28-24(32-23)19-6-4-5-18-17(19)8-9-20(18)26-13-22(29)30-3/h4-7,10-11,14,20,26H,8-9,13H2,1-3H3.
What are the key properties of methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate?
methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate has a molecular weight of 448.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetate is sourced from PubChem (CID 67193317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).