3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

About 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 3602911) has the molecular formula C29H28F3N3O3S and a molecular weight of 555.62 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name	3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID	3602911
Molecular Formula	C29H28F3N3O3S
Molecular Weight	555.62 g/mol
Exact Mass	555.18
IUPAC Name	3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES	COc1ccc(CCN2C(=O)CC(C(=O)NCCc3ccccc3)S/C2=N\c2cccc(C(F)(F)F)c2)cc1
InChI	InChI=1S/C29H28F3N3O3S/c1-38-24-12-10-21(11-13-24)15-17-35-26(36)19-25(27(37)33-16-14-20-6-3-2-4-7-20)39-28(35)34-23-9-5-8-22(18-23)29(30,31)32/h2-13,18,25H,14-17,19H2,1H3,(H,33,37)/b34-28-
InChIKey	PLHUUUQEGDUPBL-BFYITVNDSA-N
XLogP	5.64
TPSA	71.00 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 3602911) is 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(=O)NCCc3ccccc3)S/C2=N\c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The InChIKey is PLHUUUQEGDUPBL-BFYITVNDSA-N. The full InChI is InChI=1S/C29H28F3N3O3S/c1-38-24-12-10-21(11-13-24)15-17-35-26(36)19-25(27(37)33-16-14-20-6-3-2-4-7-20)39-28(35)34-23-9-5-8-22(18-23)29(30,31)32/h2-13,18,25H,14-17,19H2,1H3,(H,33,37)/b34-28-.

What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 555.62 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3602911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).