5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one

C22H21F3IN5O2S — CID 162553985

About 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one

5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 162553985) has the molecular formula C22H21F3IN5O2S and a molecular weight of 603.41 g/mol. Its IUPAC name is 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 162553985
• Molecular Formula: C22H21F3IN5O2S
• Molecular Weight: 603.41 g/mol
• Exact Mass: 603.04
• IUPAC Name: 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one
• SMILES: COc1cc(CC(CCNc2ncc(-c3ccc4c(c3)CNC4=O)s2)NI)cnc1C(F)(F)F
• InChI: InChI=1S/C22H21F3IN5O2S/c1-33-17-7-12(9-28-19(17)22(23,24)25)6-15(31-26)4-5-27-21-30-11-18(34-21)13-2-3-16-14(8-13)10-29-20(16)32/h2-3,7-9,11,15,31H,4-6,10H2,1H3,(H,27,30)(H,29,32)
• InChIKey: ZHBFCPWJXFGURV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.41
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one (CID 162553985) is 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one is COc1cc(CC(CCNc2ncc(-c3ccc4c(c3)CNC4=O)s2)NI)cnc1C(F)(F)F.

What is the InChIKey of 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is ZHBFCPWJXFGURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3IN5O2S/c1-33-17-7-12(9-28-19(17)22(23,24)25)6-15(31-26)4-5-27-21-30-11-18(34-21)13-2-3-16-14(8-13)10-29-20(16)32/h2-3,7-9,11,15,31H,4-6,10H2,1H3,(H,27,30)(H,29,32).

What are the key properties of 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one?

5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 603.41 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-(iodoamino)-4-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]butyl]amino]-1,3-thiazol-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 162553985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).