1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea

C25H33F3N6O3S — CID 53317444

About 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea

1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea (PubChem CID 53317444) has the molecular formula C25H33F3N6O3S and a molecular weight of 554.64 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea
• PubChem CID: 53317444
• Molecular Formula: C25H33F3N6O3S
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.23
• IUPAC Name: 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea
• SMILES: CCNC(=O)Nc1sc2ccncc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C25H33F3N6O3S/c1-4-30-23(37)31-20-19(17-15-29-8-5-18(17)38-20)21(35)33-13-11-32(12-14-33)16-6-9-34(10-7-16)22(36)24(2,3)25(26,27)28/h5,8,15-16H,4,6-7,9-14H2,1-3H3,(H2,30,31,37)
• InChIKey: PYKWZMOZZZHYEK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea?

The IUPAC name of 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea (CID 53317444) is 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea is CCNC(=O)Nc1sc2ccncc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C(F)(F)F)CC2)CC1.

What is the InChIKey of 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea?

The InChIKey is PYKWZMOZZZHYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O3S/c1-4-30-23(37)31-20-19(17-15-29-8-5-18(17)38-20)21(35)33-13-11-32(12-14-33)16-6-9-34(10-7-16)22(36)24(2,3)25(26,27)28/h5,8,15-16H,4,6-7,9-14H2,1-3H3,(H2,30,31,37).

What are the key properties of 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea?

1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea has a molecular weight of 554.64 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea is sourced from PubChem (CID 53317444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).