5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

C22H21N3OS — CID 76735852

IUPAC5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4C)s2)cc1C#N
InChIInChI=1S/C22H21N3OS/c1-13(2)26-20-10-8-15(11-16(20)12-23)21-24-25-22(27-21)19-6-4-5-17-14(3)7-9-18(17)19/h4-6,8,10-11,13-14H,7,9H2,1-3H3
InChIKeyMAOUDQZXEUKKJW-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.58
Rot. Bonds4

About 5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 76735852) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID76735852
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4C)s2)cc1C#N
InChIInChI=1S/C22H21N3OS/c1-13(2)26-20-10-8-15(11-16(20)12-23)21-24-25-22(27-21)19-6-4-5-17-14(3)7-9-18(17)19/h4-6,8,10-11,13-14H,7,9H2,1-3H3
InChIKeyMAOUDQZXEUKKJW-UHFFFAOYSA-N
XLogP5.58
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 76735852) is 5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4C)s2)cc1C#N.
What is the InChIKey of 5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is MAOUDQZXEUKKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-13(2)26-20-10-8-15(11-16(20)12-23)21-24-25-22(27-21)19-6-4-5-17-14(3)7-9-18(17)19/h4-6,8,10-11,13-14H,7,9H2,1-3H3.
What are the key properties of 5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 375.50 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 76735852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).