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

C23H22N4O3S — CID 67196187

IUPAC2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
SMILESCC(C)Oc1c(C#N)cccc1-c1nnc(-c2cccc3c2CCC3NCC(=O)O)s1
InChIInChI=1S/C23H22N4O3S/c1-13(2)30-21-14(11-24)5-3-8-18(21)23-27-26-22(31-23)17-7-4-6-16-15(17)9-10-19(16)25-12-20(28)29/h3-8,13,19,25H,9-10,12H2,1-2H3,(H,28,29)
InChIKeyUBLBMCYHUFRBKT-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.19
Rot. Bonds7

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

2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid (PubChem CID 67196187) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
PubChem CID67196187
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
SMILESCC(C)Oc1c(C#N)cccc1-c1nnc(-c2cccc3c2CCC3NCC(=O)O)s1
InChIInChI=1S/C23H22N4O3S/c1-13(2)30-21-14(11-24)5-3-8-18(21)23-27-26-22(31-23)17-7-4-6-16-15(17)9-10-19(16)25-12-20(28)29/h3-8,13,19,25H,9-10,12H2,1-2H3,(H,28,29)
InChIKeyUBLBMCYHUFRBKT-UHFFFAOYSA-N
XLogP4.19
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The IUPAC name of 2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid (CID 67196187) is 2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid is CC(C)Oc1c(C#N)cccc1-c1nnc(-c2cccc3c2CCC3NCC(=O)O)s1.
What is the InChIKey of 2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The InChIKey is UBLBMCYHUFRBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-13(2)30-21-14(11-24)5-3-8-18(21)23-27-26-22(31-23)17-7-4-6-16-15(17)9-10-19(16)25-12-20(28)29/h3-8,13,19,25H,9-10,12H2,1-2H3,(H,28,29).
What are the key properties of 2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid has a molecular weight of 434.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(3-cyano-2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid is sourced from PubChem (CID 67196187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).