(1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate

C25H35FN6O4S — CID 46175099

About (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate

(1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 46175099) has the molecular formula C25H35FN6O4S and a molecular weight of 534.66 g/mol. Its IUPAC name is (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
• PubChem CID: 46175099
• Molecular Formula: C25H35FN6O4S
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.24
• IUPAC Name: (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
• SMILES: CCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCN(C2CCN(C(=O)OC(C)(C)CF)CC2)CC1
• InChI: InChI=1S/C25H35FN6O4S/c1-4-27-23(34)29-21-19(18-6-5-9-28-20(18)37-21)22(33)31-14-12-30(13-15-31)17-7-10-32(11-8-17)24(35)36-25(2,3)16-26/h5-6,9,17H,4,7-8,10-16H2,1-3H3,(H2,27,29,34)
• InChIKey: FHOIDPVOMXROAF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?

The IUPAC name of (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate (CID 46175099) is (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate is CCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCN(C2CCN(C(=O)OC(C)(C)CF)CC2)CC1.

What is the InChIKey of (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?

The InChIKey is FHOIDPVOMXROAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN6O4S/c1-4-27-23(34)29-21-19(18-6-5-9-28-20(18)37-21)22(33)31-14-12-30(13-15-31)17-7-10-32(11-8-17)24(35)36-25(2,3)16-26/h5-6,9,17H,4,7-8,10-16H2,1-3H3,(H2,27,29,34).

What are the key properties of (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?

(1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-fluoro-2-methylpropan-2-yl) 4-[4-[2-(ethylcarbamoylamino)thieno[2,3-b]pyridine-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46175099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).