8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid

C29H35FN4O5S2 — CID 70086690

About 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid

8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid (PubChem CID 70086690) has the molecular formula C29H35FN4O5S2 and a molecular weight of 602.75 g/mol. Its IUPAC name is 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid
• PubChem CID: 70086690
• Molecular Formula: C29H35FN4O5S2
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.20
• IUPAC Name: 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid
• SMILES: CC1(C)CNc2c(S(=O)(=O)NC(Cc3nc4ccccc4s3)C(=O)N3CCC(CCF)CC3)ccc(C(=O)O)c2C1
• InChI: InChI=1S/C29H35FN4O5S2/c1-29(2)16-20-19(28(36)37)7-8-24(26(20)31-17-29)41(38,39)33-22(15-25-32-21-5-3-4-6-23(21)40-25)27(35)34-13-10-18(9-12-30)11-14-34/h3-8,18,22,31,33H,9-17H2,1-2H3,(H,36,37)
• InChIKey: FNNODICCLMWYDY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid?

The IUPAC name of 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid (CID 70086690) is 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid.

What is the SMILES notation for 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid?

The canonical SMILES for 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid is CC1(C)CNc2c(S(=O)(=O)NC(Cc3nc4ccccc4s3)C(=O)N3CCC(CCF)CC3)ccc(C(=O)O)c2C1.

What is the InChIKey of 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid?

The InChIKey is FNNODICCLMWYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O5S2/c1-29(2)16-20-19(28(36)37)7-8-24(26(20)31-17-29)41(38,39)33-22(15-25-32-21-5-3-4-6-23(21)40-25)27(35)34-13-10-18(9-12-30)11-14-34/h3-8,18,22,31,33H,9-17H2,1-2H3,(H,36,37).

What are the key properties of 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid?

8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid has a molecular weight of 602.75 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfamoyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-5-carboxylic acid is sourced from PubChem (CID 70086690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).