N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide

C25H29F3N6O3S2 — CID 86295868

About N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide (PubChem CID 86295868) has the molecular formula C25H29F3N6O3S2 and a molecular weight of 582.67 g/mol. Its IUPAC name is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide
• PubChem CID: 86295868
• Molecular Formula: C25H29F3N6O3S2
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.17
• IUPAC Name: N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide
• SMILES: O=C(Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
• InChI: InChI=1S/C25H29F3N6O3S2/c26-25(27,28)16-20-15-21-23(29-17-30-24(21)38-20)33-12-10-32(11-13-33)22(35)14-18-4-6-19(7-5-18)31-39(36,37)34-8-2-1-3-9-34/h4-7,15,17,31H,1-3,8-14,16H2
• InChIKey: RMAFKNWKLKFSLW-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide?

The IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide (CID 86295868) is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide.

What is the SMILES notation for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide?

The canonical SMILES for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide is O=C(Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.

What is the InChIKey of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide?

The InChIKey is RMAFKNWKLKFSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3S2/c26-25(27,28)16-20-15-21-23(29-17-30-24(21)38-20)33-12-10-32(11-13-33)22(35)14-18-4-6-19(7-5-18)31-39(36,37)34-8-2-1-3-9-34/h4-7,15,17,31H,1-3,8-14,16H2.

What are the key properties of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide?

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide has a molecular weight of 582.67 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-1-sulfonamide is sourced from PubChem (CID 86295868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).