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

C19H16ClF5N4OS — CID 78321448

IUPACN-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carbothioamide
SMILESCc1cc(Cl)cnc1C(=S)Nc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChIInChI=1S/C19H16ClF5N4OS/c1-9-4-10(20)7-27-15(9)16(31)28-11-2-3-13(22)12(5-11)18(8-21)6-14(19(23,24)25)30-17(26)29-18/h2-5,7,14H,6,8H2,1H3,(H2,26,29)(H,28,31)/t14-,18+/m0/s1
InChIKeyKWXZSPGMEBATPQ-KBXCAEBGSA-N
MW478.87 g/mol
LogP4.80
Rot. Bonds4

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

N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carbothioamide (PubChem CID 78321448) has the molecular formula C19H16ClF5N4OS and a molecular weight of 478.87 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-chloro-3-methylpyridine-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-chloro-3-methylpyridine-2-carbothioamide
PubChem CID78321448
Molecular FormulaC19H16ClF5N4OS
Molecular Weight478.87 g/mol
Exact Mass478.07
IUPAC NameN-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carbothioamide
SMILESCc1cc(Cl)cnc1C(=S)Nc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1
InChIInChI=1S/C19H16ClF5N4OS/c1-9-4-10(20)7-27-15(9)16(31)28-11-2-3-13(22)12(5-11)18(8-21)6-14(19(23,24)25)30-17(26)29-18/h2-5,7,14H,6,8H2,1H3,(H2,26,29)(H,28,31)/t14-,18+/m0/s1
InChIKeyKWXZSPGMEBATPQ-KBXCAEBGSA-N
XLogP4.80
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.87
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-chloro-3-methylpyridine-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-chloro-3-methylpyridine-2-carbothioamide (CID 78321448) is N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-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-chloro-3-methylpyridine-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-chloro-3-methylpyridine-2-carbothioamide is Cc1cc(Cl)cnc1C(=S)Nc1ccc(F)c([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1.
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-chloro-3-methylpyridine-2-carbothioamide?
The InChIKey is KWXZSPGMEBATPQ-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H16ClF5N4OS/c1-9-4-10(20)7-27-15(9)16(31)28-11-2-3-13(22)12(5-11)18(8-21)6-14(19(23,24)25)30-17(26)29-18/h2-5,7,14H,6,8H2,1H3,(H2,26,29)(H,28,31)/t14-,18+/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-chloro-3-methylpyridine-2-carbothioamide?
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carbothioamide has a molecular weight of 478.87 g/mol, XLogP of 4.80, 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-chloro-3-methylpyridine-2-carbothioamide is sourced from PubChem (CID 78321448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).