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

C29H34N4O3S2 — CID 76735810

About 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

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 (PubChem CID 76735810) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 76735810
• Molecular Formula: C29H34N4O3S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.21
• IUPAC Name: 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
• SMILES: CC1CCN(CCS(=O)(=O)NC2CCc3c(-c4cnc(-c5ccc(OC(C)C)c(C#N)c5)s4)cccc32)C1
• InChI: InChI=1S/C29H34N4O3S2/c1-19(2)36-27-10-7-21(15-22(27)16-30)29-31-17-28(37-29)25-6-4-5-24-23(25)8-9-26(24)32-38(34,35)14-13-33-12-11-20(3)18-33/h4-7,10,15,17,19-20,26,32H,8-9,11-14,18H2,1-3H3
• InChIKey: MKVOWBQYTDYTJF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1CCN(CCS(=O)(=O)NC2CCc3c(-c4cnc(-c5ccc(OC(C)C)c(C#N)c5)s4)cccc32)C1.

What is the InChIKey of 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?

The InChIKey is MKVOWBQYTDYTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-19(2)36-27-10-7-21(15-22(27)16-30)29-31-17-28(37-29)25-6-4-5-24-23(25)8-9-26(24)32-38(34,35)14-13-33-12-11-20(3)18-33/h4-7,10,15,17,19-20,26,32H,8-9,11-14,18H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 550.75 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 76735810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).