methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate

C17H17F3N4O3S — CID 90529033

About methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate

methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (PubChem CID 90529033) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
• PubChem CID: 90529033
• Molecular Formula: C17H17F3N4O3S
• Molecular Weight: 414.41 g/mol
• Exact Mass: 414.10
• IUPAC Name: methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2c(s1)CN(CC(=O)Nc1cccc(C(F)(F)F)c1)CC2
• InChI: InChI=1S/C17H17F3N4O3S/c1-27-16(26)23-15-22-12-5-6-24(8-13(12)28-15)9-14(25)21-11-4-2-3-10(7-11)17(18,19)20/h2-4,7H,5-6,8-9H2,1H3,(H,21,25)(H,22,23,26)
• InChIKey: HFFGEPYUSPDUPX-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.41
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

The IUPAC name of methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (CID 90529033) is methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

What is the SMILES notation for methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

The canonical SMILES for methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is COC(=O)Nc1nc2c(s1)CN(CC(=O)Nc1cccc(C(F)(F)F)c1)CC2.

What is the InChIKey of methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

The InChIKey is HFFGEPYUSPDUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-27-16(26)23-15-22-12-5-6-24(8-13(12)28-15)9-14(25)21-11-4-2-3-10(7-11)17(18,19)20/h2-4,7H,5-6,8-9H2,1H3,(H,21,25)(H,22,23,26).

What are the key properties of methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate has a molecular weight of 414.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 90529033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).