(2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide

C23H18F3N7O2S — CID 68664054

About (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide

(2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide (PubChem CID 68664054) has the molecular formula C23H18F3N7O2S and a molecular weight of 513.51 g/mol. Its IUPAC name is (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide
• PubChem CID: 68664054
• Molecular Formula: C23H18F3N7O2S
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.12
• IUPAC Name: (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide
• SMILES: C[C@H](NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccc4ncsc4c3)o2)c1)C(N)=O
• InChI: InChI=1S/C23H18F3N7O2S/c1-12(20(27)34)28-10-13-3-2-4-15(7-13)33-17(9-19(32-33)23(24,25)26)22-31-30-21(35-22)14-5-6-16-18(8-14)36-11-29-16/h2-9,11-12,28H,10H2,1H3,(H2,27,34)/t12-/m0/s1
• InChIKey: QBDHTOPXQSIYST-LBPRGKRZSA-N
• XLogP: 4.18
• TPSA: 124.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide?

The IUPAC name of (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide (CID 68664054) is (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide.

What is the SMILES notation for (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide?

The canonical SMILES for (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide is C[C@H](NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccc4ncsc4c3)o2)c1)C(N)=O.

What is the InChIKey of (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide?

The InChIKey is QBDHTOPXQSIYST-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H18F3N7O2S/c1-12(20(27)34)28-10-13-3-2-4-15(7-13)33-17(9-19(32-33)23(24,25)26)22-31-30-21(35-22)14-5-6-16-18(8-14)36-11-29-16/h2-9,11-12,28H,10H2,1H3,(H2,27,34)/t12-/m0/s1.

What are the key properties of (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide?

(2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide has a molecular weight of 513.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[5-[5-(1,3-benzothiazol-6-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propanamide is sourced from PubChem (CID 68664054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).