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

C29H32N4O4S2 — CID 58367316

IUPACN-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-oxo-2-piperidin-1-ylethanesulfonamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CC(=O)N3CCCCC3)s2)cc1C#N
InChIInChI=1S/C29H32N4O4S2/c1-19(2)37-26-12-9-20(15-21(26)16-30)29-31-17-27(38-29)24-8-6-7-23-22(24)10-11-25(23)32-39(35,36)18-28(34)33-13-4-3-5-14-33/h6-9,12,15,17,19,25,32H,3-5,10-11,13-14,18H2,1-2H3/t25-/m1/s1
InChIKeyPGDHVZQUKZSUPS-RUZDIDTESA-N
MW564.73 g/mol
LogP5.06
Rot. Bonds8

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

N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-oxo-2-piperidin-1-ylethanesulfonamide (PubChem CID 58367316) has the molecular formula C29H32N4O4S2 and a molecular weight of 564.73 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-oxo-2-piperidin-1-ylethanesulfonamide.

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-oxo-2-piperidin-1-ylethanesulfonamide
PubChem CID58367316
Molecular FormulaC29H32N4O4S2
Molecular Weight564.73 g/mol
Exact Mass564.19
IUPAC NameN-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-oxo-2-piperidin-1-ylethanesulfonamide
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CC(=O)N3CCCCC3)s2)cc1C#N
InChIInChI=1S/C29H32N4O4S2/c1-19(2)37-26-12-9-20(15-21(26)16-30)29-31-17-27(38-29)24-8-6-7-23-22(24)10-11-25(23)32-39(35,36)18-28(34)33-13-4-3-5-14-33/h6-9,12,15,17,19,25,32H,3-5,10-11,13-14,18H2,1-2H3/t25-/m1/s1
InChIKeyPGDHVZQUKZSUPS-RUZDIDTESA-N
XLogP5.06
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-oxo-2-piperidin-1-ylethanesulfonamide 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-oxo-2-piperidin-1-ylethanesulfonamide?
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-oxo-2-piperidin-1-ylethanesulfonamide (CID 58367316) is N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-oxo-2-piperidin-1-ylethanesulfonamide.
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-oxo-2-piperidin-1-ylethanesulfonamide?
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-oxo-2-piperidin-1-ylethanesulfonamide is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NS(=O)(=O)CC(=O)N3CCCCC3)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-oxo-2-piperidin-1-ylethanesulfonamide?
The InChIKey is PGDHVZQUKZSUPS-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32N4O4S2/c1-19(2)37-26-12-9-20(15-21(26)16-30)29-31-17-27(38-29)24-8-6-7-23-22(24)10-11-25(23)32-39(35,36)18-28(34)33-13-4-3-5-14-33/h6-9,12,15,17,19,25,32H,3-5,10-11,13-14,18H2,1-2H3/t25-/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-oxo-2-piperidin-1-ylethanesulfonamide?
N-[(1R)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-oxo-2-piperidin-1-ylethanesulfonamide has a molecular weight of 564.73 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-oxo-2-piperidin-1-ylethanesulfonamide is sourced from PubChem (CID 58367316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).