N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide

C26H23F6N5O3S2 — CID 137095159

About N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide

N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 137095159) has the molecular formula C26H23F6N5O3S2 and a molecular weight of 631.62 g/mol. Its IUPAC name is N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide
• PubChem CID: 137095159
• Molecular Formula: C26H23F6N5O3S2
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.11
• IUPAC Name: N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide
• SMILES: CS(=O)(=O)NC1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1
• InChI: InChI=1S/C26H23F6N5O3S2/c1-42(39,40)36-18-6-8-37(9-7-18)24-34-23(38)22(41-24)19(14-3-5-21-16(10-14)13-33-35-21)11-15-2-4-17(25(27,28)29)12-20(15)26(30,31)32/h2-5,10,12-13,18,36,38H,6-9,11H2,1H3
• InChIKey: MRMDQRFUQGUEHF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 107.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide?

The IUPAC name of N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide (CID 137095159) is N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide?

The canonical SMILES for N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1.

What is the InChIKey of N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide?

The InChIKey is MRMDQRFUQGUEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5O3S2/c1-42(39,40)36-18-6-8-37(9-7-18)24-34-23(38)22(41-24)19(14-3-5-21-16(10-14)13-33-35-21)11-15-2-4-17(25(27,28)29)12-20(15)26(30,31)32/h2-5,10,12-13,18,36,38H,6-9,11H2,1H3.

What are the key properties of N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide?

N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 631.62 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 137095159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).