2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione

About 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione

2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione (PubChem CID 148569599) has the molecular formula C20H17ClF5N3OS and a molecular weight of 477.89 g/mol. Its IUPAC name is 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione.

Molecular Properties

Compound Name	2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione
PubChem CID	148569599
Molecular Formula	C20H17ClF5N3OS
Molecular Weight	477.89 g/mol
Exact Mass	477.07
IUPAC Name	2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione
SMILES	Cc1cc(Cl)cnc1C(=S)Cc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChI	InChI=1S/C20H17ClF5N3OS/c1-10-4-12(21)8-28-17(10)15(31)6-11-2-3-14(23)13(5-11)19(9-22)7-16(20(24,25)26)30-18(27)29-19/h2-5,8,16H,6-7,9H2,1H3,(H2,27,29)/t16-,19+/m0/s1
InChIKey	MWPTWKSXPHENQT-QFBILLFUSA-N
XLogP	4.97
TPSA	60.50 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.89
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione?

The IUPAC name of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione (CID 148569599) is 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione.

What is the SMILES notation for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione?

The canonical SMILES for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione is Cc1cc(Cl)cnc1C(=S)Cc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1.

What is the InChIKey of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione?

The InChIKey is MWPTWKSXPHENQT-QFBILLFUSA-N. The full InChI is InChI=1S/C20H17ClF5N3OS/c1-10-4-12(21)8-28-17(10)15(31)6-11-2-3-14(23)13(5-11)19(9-22)7-16(20(24,25)26)30-18(27)29-19/h2-5,8,16H,6-7,9H2,1H3,(H2,27,29)/t16-,19+/m0/s1.

What are the key properties of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione?

2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione has a molecular weight of 477.89 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanethione is sourced from PubChem (CID 148569599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).