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

C22H22N4O3S2 — CID 58367097

IUPAC2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)s2)cc1C#N
InChIInChI=1S/C22H22N4O3S2/c1-13(2)29-20-9-6-14(10-15(20)11-23)22-25-12-21(30-22)18-5-3-4-17-16(18)7-8-19(17)26-31(24,27)28/h3-6,9-10,12-13,19,26H,7-8H2,1-2H3,(H2,24,27,28)/t19-/m0/s1
InChIKeyQGPSKHKXNLIWNQ-IBGZPJMESA-N
MW454.58 g/mol
LogP3.92
Rot. Bonds6

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

2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole (PubChem CID 58367097) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole
PubChem CID58367097
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)s2)cc1C#N
InChIInChI=1S/C22H22N4O3S2/c1-13(2)29-20-9-6-14(10-15(20)11-23)22-25-12-21(30-22)18-5-3-4-17-16(18)7-8-19(17)26-31(24,27)28/h3-6,9-10,12-13,19,26H,7-8H2,1-2H3,(H2,24,27,28)/t19-/m0/s1
InChIKeyQGPSKHKXNLIWNQ-IBGZPJMESA-N
XLogP3.92
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(5R)-5-(sulfamoylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazole
CID 71014008
N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide
CID 58367130
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
CID 67301845
N-[(1R)-5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide
CID 118460372
N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]butane-1-sulfonamide
CID 58367163
N-[(1R)-5-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]propane-1-sulfonamide
CID 118460435
N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-methylpyrrolidin-1-yl)ethanesulfonamide
CID 76735810
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide
CID 53233870
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
(3S)-3-amino-N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
CID 53234097
N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-(dimethylamino)methanesulfonamide;N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyethanesulfonamide;N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 158055662
N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide
CID 134424772

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole?
The IUPAC name of 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole (CID 58367097) is 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole.
What is the SMILES notation for 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole?
The canonical SMILES for 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)s2)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole?
The InChIKey is QGPSKHKXNLIWNQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-13(2)29-20-9-6-14(10-15(20)11-23)22-25-12-21(30-22)18-5-3-4-17-16(18)7-8-19(17)26-31(24,27)28/h3-6,9-10,12-13,19,26H,7-8H2,1-2H3,(H2,24,27,28)/t19-/m0/s1.
What are the key properties of 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole?
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole has a molecular weight of 454.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole is sourced from PubChem (CID 58367097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).