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

C48H58ClF4N17O4S4 — CID 158752455

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
SMILESCCOC(=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/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
InChIKeyINQPEQZBZDZKBQ-UHFFFAOYSA-N
MW1176.82 g/mol
LogP11.43
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

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 (PubChem CID 158752455) has the molecular formula C48H58ClF4N17O4S4 and a molecular weight of 1176.82 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.

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
PubChem CID158752455
Molecular FormulaC48H58ClF4N17O4S4
Molecular Weight1176.82 g/mol
Exact Mass1175.34
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
SMILESCCOC(=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/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
InChIKeyINQPEQZBZDZKBQ-UHFFFAOYSA-N
XLogP11.43
TPSA274.84 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.82
LogP ≤ 511.43
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 with MolForge

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Related Compounds

N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]methyl]benzamide;methane;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]methyl]benzoate;pyridin-2-amine;N-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine;3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine;tungsten
CID 159595229
N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]methyl]benzoate;pyridin-2-amine;N-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine;3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine;tungsten
CID 161545227
2-chloro-4-(4-fluorophenyl)pyridine;ethyl 7-[[4-(4-fluorophenyl)-2-pyridinyl]-(3-methyl-1,2,4-thiadiazol-5-yl)amino]heptanoate;N-[4-(4-fluorophenyl)-2-pyridinyl]-3-methyl-1,2,4-thiadiazol-5-amine;7-[[4-(4-fluorophenyl)-2-pyridinyl]-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyheptanamide;methane;3-methylthiatriazol-3-ium-5-amine
CID 157541918
CID 158017917
CID 158017917
5-chloro-3-methyl-1,2,4-thiadiazole;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-hydroxybenzamide;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzoate;tritium monohydride
CID 158167305
2-bromo-5-fluoropyridine;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-oxadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-oxadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-oxadiazol-5-yl)amino]-N-hydroxyheptanamide;methane;3-methyl-1,2,4-oxadiazol-5-amine
CID 158284635
2-bromopyridine;ethyl 7-[pyridin-2-yl(1,3,4-thiadiazol-2-yl)amino]heptanoate;N-hydroxy-7-[pyridin-2-yl(1,3,4-thiadiazol-2-yl)amino]heptanamide;methane;N-pyridin-2-yl-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine
CID 158290061
2-bromopyridine;ethyl 8-[pyridin-2-yl(1,2,4-thiadiazol-5-yl)amino]octanoate;N-hydroxy-8-[pyridin-2-yl(1,2,4-thiadiazol-5-yl)amino]octanamide;methane;phosphane;N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;1,2,4-thiadiazol-5-amine
CID 158511807
CID 158859747
CID 158859747
2-bromo-5-fluoropyridine;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-oxadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-oxadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-oxadiazol-5-yl)amino]-N-hydroxyheptanamide;methane;3-methyl-1,2,4-oxadiazol-5-amine
CID 158943192
CID 159097550
CID 159097550
2-chloro-4-(4-fluorophenyl)pyridine;ethyl 8-[[4-(4-fluorophenyl)-2-pyridinyl]-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;N-[4-(4-fluorophenyl)-2-pyridinyl]-3-methyl-1,2,4-thiadiazol-5-amine;8-[[4-(4-fluorophenyl)-2-pyridinyl]-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;3-methyl-1,2,4-thiadiazol-5-amine;molecular fluorine
CID 159199233

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?
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 (CID 158752455) 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.
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?
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 is 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?
The InChIKey is INQPEQZBZDZKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S.C15H20FN5O2S.C8H7FN4S.C5H5FN2.C3H3ClN2S/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.
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?
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 has a molecular weight of 1176.82 g/mol, XLogP of 11.43, 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 is sourced from PubChem (CID 158752455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).