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

C64H64F2N10O10S4 — CID 158537379

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

(4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 158537379) has the molecular formula C64H64F2N10O10S4 and a molecular weight of 1299.54 g/mol. Its IUPAC name is (4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 158537379
• Molecular Formula: C64H64F2N10O10S4
• Molecular Weight: 1299.54 g/mol
• Exact Mass: 1298.37
• IUPAC Name: (4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@@H]3N2CC[C@@H](C#N)C[C@H]2c2ccc(F)cc2)c(OC)c1.COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@H]3N2CC[C@@H](C#N)C[C@H]2c2ccc(F)cc2)c(OC)c1
• InChI: InChI=1S/2C32H32FN5O5S2/c2*1-41-25-8-5-23(30(16-25)42-2)19-38(32-35-20-36-44-32)45(39,40)26-9-10-27-28(12-14-43-31(27)17-26)37-13-11-21(18-34)15-29(37)22-3-6-24(33)7-4-22/h2*3-10,16-17,20-21,28-29H,11-15,19H2,1-2H3/t21-,28+,29+;21-,28-,29+/m11/s1
• InChIKey: HOCJTWVCQRMZLI-GUODQIAUSA-N
• XLogP: 11.78
• TPSA: 235.76 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.54
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 158537379) is (4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

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

The canonical SMILES for (4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@@H]3N2CC[C@@H](C#N)C[C@H]2c2ccc(F)cc2)c(OC)c1.COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@H]3N2CC[C@@H](C#N)C[C@H]2c2ccc(F)cc2)c(OC)c1.

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

The InChIKey is HOCJTWVCQRMZLI-GUODQIAUSA-N. The full InChI is InChI=1S/2C32H32FN5O5S2/c2*1-41-25-8-5-23(30(16-25)42-2)19-38(32-35-20-36-44-32)45(39,40)26-9-10-27-28(12-14-43-31(27)17-26)37-13-11-21(18-34)15-29(37)22-3-6-24(33)7-4-22/h2*3-10,16-17,20-21,28-29H,11-15,19H2,1-2H3/t21-,28+,29+;21-,28-,29+/m11/s1.

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

(4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 1299.54 g/mol, XLogP of 11.78, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 158537379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).