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

C28H32N4O4S2 — CID 118358626

IUPACN-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCC3CC[C@@H](O)C3)s2)cc1C#N
InChIInChI=1S/C28H32N4O4S2/c1-17(2)36-26-11-7-19(15-20(26)16-29)27-30-31-28(37-27)24-5-3-4-23-22(24)9-10-25(23)32-38(34,35)13-12-18-6-8-21(33)14-18/h3-5,7,11,15,17-18,21,25,32-33H,6,8-10,12-14H2,1-2H3/t18?,21-,25+/m1/s1
InChIKeyGDRAAXTXGRVNAP-RUHSXCAWSA-N
MW552.72 g/mol
LogP4.99
Rot. Bonds9

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

N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide (PubChem CID 118358626) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide
PubChem CID118358626
Molecular FormulaC28H32N4O4S2
Molecular Weight552.72 g/mol
Exact Mass552.19
IUPAC NameN-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCC3CC[C@@H](O)C3)s2)cc1C#N
InChIInChI=1S/C28H32N4O4S2/c1-17(2)36-26-11-7-19(15-20(26)16-29)27-30-31-28(37-27)24-5-3-4-23-22(24)9-10-25(23)32-38(34,35)13-12-18-6-8-21(33)14-18/h3-5,7,11,15,17-18,21,25,32-33H,6,8-10,12-14H2,1-2H3/t18?,21-,25+/m1/s1
InChIKeyGDRAAXTXGRVNAP-RUHSXCAWSA-N
XLogP4.99
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide?
The IUPAC name of N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide (CID 118358626) is N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide.
What is the SMILES notation for N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide?
The canonical SMILES for N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCC3CC[C@@H](O)C3)s2)cc1C#N.
What is the InChIKey of N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide?
The InChIKey is GDRAAXTXGRVNAP-RUHSXCAWSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c1-17(2)36-26-11-7-19(15-20(26)16-29)27-30-31-28(37-27)24-5-3-4-23-22(24)9-10-25(23)32-38(34,35)13-12-18-6-8-21(33)14-18/h3-5,7,11,15,17-18,21,25,32-33H,6,8-10,12-14H2,1-2H3/t18?,21-,25+/m1/s1.
What are the key properties of N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide?
N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide has a molecular weight of 552.72 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]-2-[(3R)-3-hydroxycyclopentyl]ethanesulfonamide is sourced from PubChem (CID 118358626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).