3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

C20H15F3N4O4S — CID 99871086

About 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide

3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (PubChem CID 99871086) has the molecular formula C20H15F3N4O4S and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
• PubChem CID: 99871086
• Molecular Formula: C20H15F3N4O4S
• Molecular Weight: 464.43 g/mol
• Exact Mass: 464.08
• IUPAC Name: 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
• SMILES: O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
• InChI: InChI=1S/C20H15F3N4O4S/c21-20(22,23)31-10-5-6-13-15(9-10)32-19(26-13)27-16(28)8-7-14-18(30)24-12-4-2-1-3-11(12)17(29)25-14/h1-6,9,14H,7-8H2,(H,24,30)(H,25,29)(H,26,27,28)/t14-/m1/s1
• InChIKey: RQCOQKYTAAGNIB-CQSZACIVSA-N
• XLogP: 3.66
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.43
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?

The IUPAC name of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide (CID 99871086) is 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide.

What is the SMILES notation for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?

The canonical SMILES for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.

What is the InChIKey of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?

The InChIKey is RQCOQKYTAAGNIB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H15F3N4O4S/c21-20(22,23)31-10-5-6-13-15(9-10)32-19(26-13)27-16(28)8-7-14-18(30)24-12-4-2-1-3-11(12)17(29)25-14/h1-6,9,14H,7-8H2,(H,24,30)(H,25,29)(H,26,27,28)/t14-/m1/s1.

What are the key properties of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide?

3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 464.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 99871086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).