N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

C22H19N4O3S- — CID 131744146

IUPACN-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC(=O)[O-])ns2)cc1C#N
InChIInChI=1S/C22H20N4O3S/c1-12(2)29-19-9-6-13(10-14(19)11-23)21-25-20(26-30-21)17-5-3-4-16-15(17)7-8-18(16)24-22(27)28/h3-6,9-10,12,18,24H,7-8H2,1-2H3,(H,27,28)/p-1
InChIKeyMAZDWJFFEZJWTC-UHFFFAOYSA-M
MW419.49 g/mol
LogP3.45
Rot. Bonds5

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

N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 131744146) has the molecular formula C22H19N4O3S- and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound NameN-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID131744146
Molecular FormulaC22H19N4O3S-
Molecular Weight419.49 g/mol
Exact Mass419.12
IUPAC NameN-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC(=O)[O-])ns2)cc1C#N
InChIInChI=1S/C22H20N4O3S/c1-12(2)29-19-9-6-13(10-14(19)11-23)21-25-20(26-30-21)17-5-3-4-16-15(17)7-8-18(16)24-22(27)28/h3-6,9-10,12,18,24H,7-8H2,1-2H3,(H,27,28)/p-1
InChIKeyMAZDWJFFEZJWTC-UHFFFAOYSA-M
XLogP3.45
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-cyano-4-propan-2-yloxyphenyl)-3-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazole
CID 118451183
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 118460347
tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 139431011
5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 71015087
2-amino-N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 53233547
N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]cyclopentanecarboxamide
CID 118460431
5-[3-[(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 160723941
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide
CID 53233436
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid
CID 71014035
5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;methyl 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoacetate
CID 159370996
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetamide
CID 123729602
N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 58344783

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 131744146) is N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC(=O)[O-])ns2)cc1C#N.
What is the InChIKey of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is MAZDWJFFEZJWTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20N4O3S/c1-12(2)29-19-9-6-13(10-14(19)11-23)21-25-20(26-30-21)17-5-3-4-16-15(17)7-8-18(16)24-22(27)28/h3-6,9-10,12,18,24H,7-8H2,1-2H3,(H,27,28)/p-1.
What are the key properties of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 419.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 131744146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).