N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide

C29H34N4O4S2 — CID 67198153

IUPACN-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CCN3CCCC(O)C3)s2)cc1C#N
InChIInChI=1S/C29H34N4O4S2/c1-19(2)37-27-11-8-20(15-21(27)16-30)29-31-17-28(38-29)25-7-3-6-24-23(25)9-10-26(24)32-39(35,36)14-13-33-12-4-5-22(34)18-33/h3,6-8,11,15,17,19,22,26,32,34H,4-5,9-10,12-14,18H2,1-2H3/t22?,26-/m1/s1
InChIKeyQHHMAJXXQFMRRD-ZWAGFTRDSA-N
MW566.75 g/mol
LogP4.50
Rot. Bonds9

About N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide

N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide (PubChem CID 67198153) has the molecular formula C29H34N4O4S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide
PubChem CID67198153
Molecular FormulaC29H34N4O4S2
Molecular Weight566.75 g/mol
Exact Mass566.20
IUPAC NameN-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CCN3CCCC(O)C3)s2)cc1C#N
InChIInChI=1S/C29H34N4O4S2/c1-19(2)37-27-11-8-20(15-21(27)16-30)29-31-17-28(38-29)25-7-3-6-24-23(25)9-10-26(24)32-39(35,36)14-13-33-12-4-5-22(34)18-33/h3,6-8,11,15,17,19,22,26,32,34H,4-5,9-10,12-14,18H2,1-2H3/t22?,26-/m1/s1
InChIKeyQHHMAJXXQFMRRD-ZWAGFTRDSA-N
XLogP4.50
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide with MolForge

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Related Compounds

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-[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
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1S)-4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethanesulfonamide
CID 134424532
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-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxyacetamide;2-[[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)ethanesulfonamide;N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxypiperidin-1-yl]ethanesulfonamide;5-[2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 159978873
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole
CID 58367097
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-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide
CID 58367130
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
5-[5-[(1S)-1-[[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1R)-1-[[2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1R)-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-[[2-[(3R)-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1R)-1-[(2-oxo-2-piperidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;5-[5-[(1S)-1-[(2-oxo-2-piperidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 158062787
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(5R)-5-(sulfamoylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazole
CID 71014008

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide?
The IUPAC name of N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide (CID 67198153) is N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide.
What is the SMILES notation for N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide?
The canonical SMILES for N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CCN3CCCC(O)C3)s2)cc1C#N.
What is the InChIKey of N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide?
The InChIKey is QHHMAJXXQFMRRD-ZWAGFTRDSA-N. The full InChI is InChI=1S/C29H34N4O4S2/c1-19(2)37-27-11-8-20(15-21(27)16-30)29-31-17-28(38-29)25-7-3-6-24-23(25)9-10-26(24)32-39(35,36)14-13-33-12-4-5-22(34)18-33/h3,6-8,11,15,17,19,22,26,32,34H,4-5,9-10,12-14,18H2,1-2H3/t22?,26-/m1/s1.
What are the key properties of N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide?
N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide has a molecular weight of 566.75 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanesulfonamide is sourced from PubChem (CID 67198153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).