ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine

C20H26FN5O2S — CID 142381618

IUPACethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine
SMILESCC.CN.COc1ccc(NC(=S)N2CC(c3noc4cc(F)ccc34)C2)cn1
InChIInChI=1S/C17H15FN4O2S.C2H6.CH5N/c1-23-15-5-3-12(7-19-15)20-17(25)22-8-10(9-22)16-13-4-2-11(18)6-14(13)24-21-16;2*1-2/h2-7,10H,8-9H2,1H3,(H,20,25);1-2H3;2H2,1H3
InChIKeyOPONUDVQPJXSQG-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.77
Rot. Bonds3

About ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine

ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine (PubChem CID 142381618) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine.

Molecular Properties

Compound Nameethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine
PubChem CID142381618
Molecular FormulaC20H26FN5O2S
Molecular Weight419.53 g/mol
Exact Mass419.18
IUPAC Nameethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine
SMILESCC.CN.COc1ccc(NC(=S)N2CC(c3noc4cc(F)ccc34)C2)cn1
InChIInChI=1S/C17H15FN4O2S.C2H6.CH5N/c1-23-15-5-3-12(7-19-15)20-17(25)22-8-10(9-22)16-13-4-2-11(18)6-14(13)24-21-16;2*1-2/h2-7,10H,8-9H2,1H3,(H,20,25);1-2H3;2H2,1H3
InChIKeyOPONUDVQPJXSQG-UHFFFAOYSA-N
XLogP3.77
TPSA89.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine?
The IUPAC name of ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine (CID 142381618) is ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine.
What is the SMILES notation for ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine?
The canonical SMILES for ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine is CC.CN.COc1ccc(NC(=S)N2CC(c3noc4cc(F)ccc34)C2)cn1.
What is the InChIKey of ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine?
The InChIKey is OPONUDVQPJXSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S.C2H6.CH5N/c1-23-15-5-3-12(7-19-15)20-17(25)22-8-10(9-22)16-13-4-2-11(18)6-14(13)24-21-16;2*1-2/h2-7,10H,8-9H2,1H3,(H,20,25);1-2H3;2H2,1H3.
What are the key properties of ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine?
ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine has a molecular weight of 419.53 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)azetidine-1-carbothioamide;methanamine is sourced from PubChem (CID 142381618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).