N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide

C26H20ClF3N6O2S — CID 24769537

About N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide

N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide (PubChem CID 24769537) has the molecular formula C26H20ClF3N6O2S and a molecular weight of 573.00 g/mol. Its IUPAC name is N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide
• PubChem CID: 24769537
• Molecular Formula: C26H20ClF3N6O2S
• Molecular Weight: 573.00 g/mol
• Exact Mass: 572.10
• IUPAC Name: N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide
• SMILES: CCC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
• InChI: InChI=1S/C26H20ClF3N6O2S/c1-2-20(37)33-19-10-14(8-9-17(19)27)32-21(13-6-4-3-5-7-13)24(38)35-25-34-22-16(26(28,29)30)11-18-15(12-31-36-18)23(22)39-25/h3-12,21,32H,2H2,1H3,(H,31,36)(H,33,37)(H,34,35,38)
• InChIKey: HCPRSMOENBWIIA-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.00
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide?

The IUPAC name of N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide (CID 24769537) is N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide.

What is the SMILES notation for N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide?

The canonical SMILES for N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide is CCC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl.

What is the InChIKey of N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide?

The InChIKey is HCPRSMOENBWIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2S/c1-2-20(37)33-19-10-14(8-9-17(19)27)32-21(13-6-4-3-5-7-13)24(38)35-25-34-22-16(26(28,29)30)11-18-15(12-31-36-18)23(22)39-25/h3-12,21,32H,2H2,1H3,(H,31,36)(H,33,37)(H,34,35,38).

What are the key properties of N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide?

N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide has a molecular weight of 573.00 g/mol, XLogP of 6.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]phenyl]propanamide is sourced from PubChem (CID 24769537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).