7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C21H17F3N4OS — CID 18613252

About 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18613252) has the molecular formula C21H17F3N4OS and a molecular weight of 430.46 g/mol. Its IUPAC name is 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• PubChem CID: 18613252
• Molecular Formula: C21H17F3N4OS
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.11
• IUPAC Name: 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• SMILES: CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cscn3)c1)=N2
• InChI: InChI=1S/C21H17F3N4OS/c1-28(2)19-8-17-16(7-14(19)21(22,23)24)27-20(29)9-15(26-17)12-4-3-5-13(6-12)18-10-30-11-25-18/h3-8,10-11H,9H2,1-2H3,(H,27,29)
• InChIKey: MKQSBXLOBFBYJB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 57.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The IUPAC name of 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18613252) is 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

What is the SMILES notation for 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The canonical SMILES for 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cscn3)c1)=N2.

What is the InChIKey of 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

The InChIKey is MKQSBXLOBFBYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4OS/c1-28(2)19-8-17-16(7-14(19)21(22,23)24)27-20(29)9-15(26-17)12-4-3-5-13(6-12)18-10-30-11-25-18/h3-8,10-11H,9H2,1-2H3,(H,27,29).

What are the key properties of 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?

7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 430.46 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18613252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).