[4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone

C20H25FN5O3PS3 — CID 142934937

IUPAC[4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone
SMILESC/C=C(\C=N/CS)S(=O)(=O)N1CCC(Nc2nc(N)c(C(=O)c3c(F)cccc3P)s2)CC1
InChIInChI=1S/C20H25FN5O3PS3/c1-2-13(10-23-11-31)33(28,29)26-8-6-12(7-9-26)24-20-25-19(22)18(32-20)17(27)16-14(21)4-3-5-15(16)30/h2-5,10,12,31H,6-9,11,22,30H2,1H3,(H,24,25)/b13-2+,23-10-
InChIKeyARAAIIBLLZGTFF-BVUGVGGOSA-N
MW529.63 g/mol
LogP2.66
Rot. Bonds8

About [4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone

[4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone (PubChem CID 142934937) has the molecular formula C20H25FN5O3PS3 and a molecular weight of 529.63 g/mol. Its IUPAC name is [4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone
PubChem CID142934937
Molecular FormulaC20H25FN5O3PS3
Molecular Weight529.63 g/mol
Exact Mass529.08
IUPAC Name[4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone
SMILESC/C=C(\C=N/CS)S(=O)(=O)N1CCC(Nc2nc(N)c(C(=O)c3c(F)cccc3P)s2)CC1
InChIInChI=1S/C20H25FN5O3PS3/c1-2-13(10-23-11-31)33(28,29)26-8-6-12(7-9-26)24-20-25-19(22)18(32-20)17(27)16-14(21)4-3-5-15(16)30/h2-5,10,12,31H,6-9,11,22,30H2,1H3,(H,24,25)/b13-2+,23-10-
InChIKeyARAAIIBLLZGTFF-BVUGVGGOSA-N
XLogP2.66
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone?
The IUPAC name of [4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone (CID 142934937) is [4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone is C/C=C(\C=N/CS)S(=O)(=O)N1CCC(Nc2nc(N)c(C(=O)c3c(F)cccc3P)s2)CC1.
What is the InChIKey of [4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone?
The InChIKey is ARAAIIBLLZGTFF-BVUGVGGOSA-N. The full InChI is InChI=1S/C20H25FN5O3PS3/c1-2-13(10-23-11-31)33(28,29)26-8-6-12(7-9-26)24-20-25-19(22)18(32-20)17(27)16-14(21)4-3-5-15(16)30/h2-5,10,12,31H,6-9,11,22,30H2,1H3,(H,24,25)/b13-2+,23-10-.
What are the key properties of [4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone?
[4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone has a molecular weight of 529.63 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone is sourced from PubChem (CID 142934937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).