acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide

C50H58BrClF4N16O4S4 — CID 159416508

IUPACacetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide
SMILESC#C.CCOC(=O)CCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Fc1ccc(Br)nc1
InChIInChI=1S/C17H23FN4O2S.C15H20FN5O2S.C8H7FN4S.C5H3BrFN.C3H3ClN2S.C2H2/c1-3-24-16(23)8-6-4-5-7-11-22(17-20-13(2)21-25-17)15-10-9-14(18)12-19-15;1-11-18-15(24-20-11)21(13-8-7-12(16)10-17-13)9-5-3-2-4-6-14(22)19-23;1-5-11-8(14-13-5)12-7-3-2-6(9)4-10-7;6-5-2-1-4(7)3-8-5;1-2-5-3(4)7-6-2;1-2/h9-10,12H,3-8,11H2,1-2H3;7-8,10,23H,2-6,9H2,1H3,(H,19,22);2-4H,1H3,(H,10,11,12,13);1-3H;1H3;1-2H
InChIKeyLPFOFWNPXFSATL-UHFFFAOYSA-N
MW1266.74 g/mol
LogP12.86
Rot. Bonds21

About acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide

acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide (PubChem CID 159416508) has the molecular formula C50H58BrClF4N16O4S4 and a molecular weight of 1266.74 g/mol. Its IUPAC name is acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide.

Molecular Properties

Compound Nameacetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide
PubChem CID159416508
Molecular FormulaC50H58BrClF4N16O4S4
Molecular Weight1266.74 g/mol
Exact Mass1264.25
IUPAC Nameacetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide
SMILESC#C.CCOC(=O)CCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Fc1ccc(Br)nc1
InChIInChI=1S/C17H23FN4O2S.C15H20FN5O2S.C8H7FN4S.C5H3BrFN.C3H3ClN2S.C2H2/c1-3-24-16(23)8-6-4-5-7-11-22(17-20-13(2)21-25-17)15-10-9-14(18)12-19-15;1-11-18-15(24-20-11)21(13-8-7-12(16)10-17-13)9-5-3-2-4-6-14(22)19-23;1-5-11-8(14-13-5)12-7-3-2-6(9)4-10-7;6-5-2-1-4(7)3-8-5;1-2-5-3(4)7-6-2;1-2/h9-10,12H,3-8,11H2,1-2H3;7-8,10,23H,2-6,9H2,1H3,(H,19,22);2-4H,1H3,(H,10,11,12,13);1-3H;1H3;1-2H
InChIKeyLPFOFWNPXFSATL-UHFFFAOYSA-N
XLogP12.86
TPSA248.82 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.74
LogP ≤ 512.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide?
The IUPAC name of acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide (CID 159416508) is acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide.
What is the SMILES notation for acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide?
The canonical SMILES for acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide is C#C.CCOC(=O)CCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Fc1ccc(Br)nc1.
What is the InChIKey of acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide?
The InChIKey is LPFOFWNPXFSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S.C15H20FN5O2S.C8H7FN4S.C5H3BrFN.C3H3ClN2S.C2H2/c1-3-24-16(23)8-6-4-5-7-11-22(17-20-13(2)21-25-17)15-10-9-14(18)12-19-15;1-11-18-15(24-20-11)21(13-8-7-12(16)10-17-13)9-5-3-2-4-6-14(22)19-23;1-5-11-8(14-13-5)12-7-3-2-6(9)4-10-7;6-5-2-1-4(7)3-8-5;1-2-5-3(4)7-6-2;1-2/h9-10,12H,3-8,11H2,1-2H3;7-8,10,23H,2-6,9H2,1H3,(H,19,22);2-4H,1H3,(H,10,11,12,13);1-3H;1H3;1-2H.
What are the key properties of acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide?
acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide has a molecular weight of 1266.74 g/mol, XLogP of 12.86, 21 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-bromo-5-fluoropyridine;5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide is sourced from PubChem (CID 159416508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).