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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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