2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole

C21H21N5O3S2 — CID 67301845

IUPAC2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4NS(N)(=O)=O)s2)cc1C#N
InChIInChI=1S/C21H21N5O3S2/c1-12(2)29-19-9-6-13(10-14(19)11-22)20-24-25-21(30-20)17-5-3-4-16-15(17)7-8-18(16)26-31(23,27)28/h3-6,9-10,12,18,26H,7-8H2,1-2H3,(H2,23,27,28)
InChIKeyOFZMOQOOTWYMOU-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.31
Rot. Bonds6

About 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole

2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole (PubChem CID 67301845) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
PubChem CID67301845
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4NS(N)(=O)=O)s2)cc1C#N
InChIInChI=1S/C21H21N5O3S2/c1-12(2)29-19-9-6-13(10-14(19)11-22)20-24-25-21(30-20)17-5-3-4-16-15(17)7-8-18(16)26-31(23,27)28/h3-6,9-10,12,18,26H,7-8H2,1-2H3,(H2,23,27,28)
InChIKeyOFZMOQOOTWYMOU-UHFFFAOYSA-N
XLogP3.31
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole (CID 67301845) is 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC4NS(N)(=O)=O)s2)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
The InChIKey is OFZMOQOOTWYMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-12(2)29-19-9-6-13(10-14(19)11-22)20-24-25-21(30-20)17-5-3-4-16-15(17)7-8-18(16)26-31(23,27)28/h3-6,9-10,12,18,26H,7-8H2,1-2H3,(H2,23,27,28).
What are the key properties of 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole has a molecular weight of 455.57 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 67301845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).