5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane

C49H62ClF4N17O4S4 — CID 162152681

IUPAC5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane
SMILESC.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.Nc1ccc(F)cn1
InChIInChI=1S/C17H23FN4O2S.C15H20FN5O2S.C8H7FN4S.C5H5FN2.C3H3ClN2S.CH4/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;6-4-1-2-5(7)8-3-4;1-2-5-3(4)7-6-2;/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,(H2,7,8);1H3;1H4
InChIKeyZLKONERMRYATKY-UHFFFAOYSA-N
MW1192.86 g/mol
LogP12.07
Rot. Bonds21

About 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane

5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane (PubChem CID 162152681) has the molecular formula C49H62ClF4N17O4S4 and a molecular weight of 1192.86 g/mol. Its IUPAC name is 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane.

Molecular Properties

Compound Name5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane
PubChem CID162152681
Molecular FormulaC49H62ClF4N17O4S4
Molecular Weight1192.86 g/mol
Exact Mass1191.37
IUPAC Name5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane
SMILESC.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.Nc1ccc(F)cn1
InChIInChI=1S/C17H23FN4O2S.C15H20FN5O2S.C8H7FN4S.C5H5FN2.C3H3ClN2S.CH4/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;6-4-1-2-5(7)8-3-4;1-2-5-3(4)7-6-2;/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,(H2,7,8);1H3;1H4
InChIKeyZLKONERMRYATKY-UHFFFAOYSA-N
XLogP12.07
TPSA274.84 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.86
LogP ≤ 512.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane?
The IUPAC name of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane (CID 162152681) is 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane.
What is the SMILES notation for 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane?
The canonical SMILES for 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane is 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.Nc1ccc(F)cn1.
What is the InChIKey of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane?
The InChIKey is ZLKONERMRYATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S.C15H20FN5O2S.C8H7FN4S.C5H5FN2.C3H3ClN2S.CH4/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;6-4-1-2-5(7)8-3-4;1-2-5-3(4)7-6-2;/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,(H2,7,8);1H3;1H4.
What are the key properties of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane?
5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane has a molecular weight of 1192.86 g/mol, XLogP of 12.07, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;5-fluoropyridin-2-amine;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;methane is sourced from PubChem (CID 162152681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).