N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide

C18H14ClF5N4OS — CID 90373107

IUPACN-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide
SMILESNC1=N[C@](CF)(c2cc(NC(=S)c3ccc(Cl)cn3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C18H14ClF5N4OS/c19-9-1-4-13(26-7-9)15(30)27-10-2-3-12(21)11(5-10)17(8-20)6-14(18(22,23)24)29-16(25)28-17/h1-5,7,14H,6,8H2,(H2,25,28)(H,27,30)/t14-,17+/m0/s1
InChIKeyBRPDMTKDYSZVAZ-WMLDXEAASA-N
MW464.85 g/mol
LogP4.49
Rot. Bonds4

About N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide

N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide (PubChem CID 90373107) has the molecular formula C18H14ClF5N4OS and a molecular weight of 464.85 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide.

Molecular Properties

Compound NameN-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide
PubChem CID90373107
Molecular FormulaC18H14ClF5N4OS
Molecular Weight464.85 g/mol
Exact Mass464.05
IUPAC NameN-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide
SMILESNC1=N[C@](CF)(c2cc(NC(=S)c3ccc(Cl)cn3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C18H14ClF5N4OS/c19-9-1-4-13(26-7-9)15(30)27-10-2-3-12(21)11(5-10)17(8-20)6-14(18(22,23)24)29-16(25)28-17/h1-5,7,14H,6,8H2,(H2,25,28)(H,27,30)/t14-,17+/m0/s1
InChIKeyBRPDMTKDYSZVAZ-WMLDXEAASA-N
XLogP4.49
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.85
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide?
The IUPAC name of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide (CID 90373107) is N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide.
What is the SMILES notation for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide?
The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide is NC1=N[C@](CF)(c2cc(NC(=S)c3ccc(Cl)cn3)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide?
The InChIKey is BRPDMTKDYSZVAZ-WMLDXEAASA-N. The full InChI is InChI=1S/C18H14ClF5N4OS/c19-9-1-4-13(26-7-9)15(30)27-10-2-3-12(21)11(5-10)17(8-20)6-14(18(22,23)24)29-16(25)28-17/h1-5,7,14H,6,8H2,(H2,25,28)(H,27,30)/t14-,17+/m0/s1.
What are the key properties of N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide?
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide has a molecular weight of 464.85 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide is sourced from PubChem (CID 90373107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).