(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene

C33H41FN4O5S2 — CID 145285412

About (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene

(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene (PubChem CID 145285412) has the molecular formula C33H41FN4O5S2 and a molecular weight of 656.85 g/mol. Its IUPAC name is (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene.

Molecular Properties

• Compound Name: (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene
• PubChem CID: 145285412
• Molecular Formula: C33H41FN4O5S2
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.25
• IUPAC Name: (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene
• SMILES: CC.COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@H]3N2CCCCC2)c(OC)c1.Fc1ccccc1
• InChI: InChI=1S/C25H30N4O5S2.C6H5F.C2H6/c1-32-19-7-6-18(23(14-19)33-2)16-29(25-26-17-27-35-25)36(30,31)20-8-9-21-22(10-13-34-24(21)15-20)28-11-4-3-5-12-28;7-6-4-2-1-3-5-6;1-2/h6-9,14-15,17,22H,3-5,10-13,16H2,1-2H3;1-5H;1-2H3/t22-;;/m1../s1
• InChIKey: KSTUICMYGXWKQR-GJICFQLNSA-N
• XLogP: 7.11
• TPSA: 94.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene?

The IUPAC name of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene (CID 145285412) is (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene.

What is the SMILES notation for (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene?

The canonical SMILES for (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene is CC.COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@H]3N2CCCCC2)c(OC)c1.Fc1ccccc1.

What is the InChIKey of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene?

The InChIKey is KSTUICMYGXWKQR-GJICFQLNSA-N. The full InChI is InChI=1S/C25H30N4O5S2.C6H5F.C2H6/c1-32-19-7-6-18(23(14-19)33-2)16-29(25-26-17-27-35-25)36(30,31)20-8-9-21-22(10-13-34-24(21)15-20)28-11-4-3-5-12-28;7-6-4-2-1-3-5-6;1-2/h6-9,14-15,17,22H,3-5,10-13,16H2,1-2H3;1-5H;1-2H3/t22-;;/m1../s1.

What are the key properties of (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene?

(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene has a molecular weight of 656.85 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene is sourced from PubChem (CID 145285412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).