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

C28H32N4O4S2 — CID 53233870

IUPACN-[(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
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCN3CC[C@H](O)C3)s2)cc1C#N
InChIInChI=1S/C28H32N4O4S2/c1-18(2)36-26-9-6-19(14-20(26)15-29)28-30-16-27(37-28)24-5-3-4-23-22(24)7-8-25(23)31-38(34,35)13-12-32-11-10-21(33)17-32/h3-6,9,14,16,18,21,25,31,33H,7-8,10-13,17H2,1-2H3/t21-,25-/m0/s1
InChIKeyLINKJRFWIJODTM-OFVILXPXSA-N
MW552.72 g/mol
LogP4.11
Rot. Bonds9

About 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

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 (PubChem CID 53233870) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID53233870
Molecular FormulaC28H32N4O4S2
Molecular Weight552.72 g/mol
Exact Mass552.19
IUPAC NameN-[(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
SMILESCC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCN3CC[C@H](O)C3)s2)cc1C#N
InChIInChI=1S/C28H32N4O4S2/c1-18(2)36-26-9-6-19(14-20(26)15-29)28-30-16-27(37-28)24-5-3-4-23-22(24)7-8-25(23)31-38(34,35)13-12-32-11-10-21(33)17-32/h3-6,9,14,16,18,21,25,31,33H,7-8,10-13,17H2,1-2H3/t21-,25-/m0/s1
InChIKeyLINKJRFWIJODTM-OFVILXPXSA-N
XLogP4.11
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCN3CC[C@H](O)C3)s2)cc1C#N.
What is the InChIKey of 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?
The InChIKey is LINKJRFWIJODTM-OFVILXPXSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c1-18(2)36-26-9-6-19(14-20(26)15-29)28-30-16-27(37-28)24-5-3-4-23-22(24)7-8-25(23)31-38(34,35)13-12-32-11-10-21(33)17-32/h3-6,9,14,16,18,21,25,31,33H,7-8,10-13,17H2,1-2H3/t21-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 552.72 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53233870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).