fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

C16H19Br2FN4O4S — CID 143829217

IUPACfluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCO[C@H]1CN(c2ncc(C(=O)OF)s2)CCC1NC(=O)/C(C)=N/C(Br)=C(\C)Br
InChIInChI=1S/C16H19Br2FN4O4S/c1-8(17)13(18)21-9(2)14(24)22-10-4-5-23(7-11(10)26-3)16-20-6-12(28-16)15(25)27-19/h6,10-11H,4-5,7H2,1-3H3,(H,22,24)/b13-8+,21-9+/t10?,11-/m0/s1
InChIKeyITLREWWGJJBWAN-KVFCJGCMSA-N
MW542.23 g/mol
LogP3.33
Rot. Bonds6

About fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 143829217) has the molecular formula C16H19Br2FN4O4S and a molecular weight of 542.23 g/mol. Its IUPAC name is fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namefluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID143829217
Molecular FormulaC16H19Br2FN4O4S
Molecular Weight542.23 g/mol
Exact Mass539.95
IUPAC Namefluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCO[C@H]1CN(c2ncc(C(=O)OF)s2)CCC1NC(=O)/C(C)=N/C(Br)=C(\C)Br
InChIInChI=1S/C16H19Br2FN4O4S/c1-8(17)13(18)21-9(2)14(24)22-10-4-5-23(7-11(10)26-3)16-20-6-12(28-16)15(25)27-19/h6,10-11H,4-5,7H2,1-3H3,(H,22,24)/b13-8+,21-9+/t10?,11-/m0/s1
InChIKeyITLREWWGJJBWAN-KVFCJGCMSA-N
XLogP3.33
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 143829217) is fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is CO[C@H]1CN(c2ncc(C(=O)OF)s2)CCC1NC(=O)/C(C)=N/C(Br)=C(\C)Br.
What is the InChIKey of fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ITLREWWGJJBWAN-KVFCJGCMSA-N. The full InChI is InChI=1S/C16H19Br2FN4O4S/c1-8(17)13(18)21-9(2)14(24)22-10-4-5-23(7-11(10)26-3)16-20-6-12(28-16)15(25)27-19/h6,10-11H,4-5,7H2,1-3H3,(H,22,24)/b13-8+,21-9+/t10?,11-/m0/s1.
What are the key properties of fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 542.23 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[(3S)-4-[[(2E)-2-[(Z)-1,2-dibromoprop-1-enyl]iminopropanoyl]amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 143829217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).