1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea

C19H27FN6O3S2 — CID 155389125

About 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea

1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea (PubChem CID 155389125) has the molecular formula C19H27FN6O3S2 and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea.

Molecular Properties

• Compound Name: 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea
• PubChem CID: 155389125
• Molecular Formula: C19H27FN6O3S2
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.16
• IUPAC Name: 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea
• SMILES: Cc1sc2c(c1NC(=O)NS(=O)(=O)N(c1cnn(C)c1)[C@H]1C[C@H](F)CN(C)C1)CCC2
• InChI: InChI=1S/C19H27FN6O3S2/c1-12-18(16-5-4-6-17(16)30-12)22-19(27)23-31(28,29)26(15-8-21-25(3)11-15)14-7-13(20)9-24(2)10-14/h8,11,13-14H,4-7,9-10H2,1-3H3,(H2,22,23,27)/t13-,14-/m0/s1
• InChIKey: VUPAVJIDBJLASY-KBPBESRZSA-N
• XLogP: 2.19
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea?

The IUPAC name of 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea (CID 155389125) is 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea.

What is the SMILES notation for 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea?

The canonical SMILES for 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea is Cc1sc2c(c1NC(=O)NS(=O)(=O)N(c1cnn(C)c1)[C@H]1C[C@H](F)CN(C)C1)CCC2.

What is the InChIKey of 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea?

The InChIKey is VUPAVJIDBJLASY-KBPBESRZSA-N. The full InChI is InChI=1S/C19H27FN6O3S2/c1-12-18(16-5-4-6-17(16)30-12)22-19(27)23-31(28,29)26(15-8-21-25(3)11-15)14-7-13(20)9-24(2)10-14/h8,11,13-14H,4-7,9-10H2,1-3H3,(H2,22,23,27)/t13-,14-/m0/s1.

What are the key properties of 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea?

1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea has a molecular weight of 470.60 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]-(1-methylpyrazol-4-yl)sulfamoyl]-3-(2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)urea is sourced from PubChem (CID 155389125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).