5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen

C50H64ClF4N17O4S4 — CID 161120873

IUPAC5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen
SMILESCCOC(=O)CCCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Nc1ccc(F)cn1.[H][H]
InChIInChI=1S/C18H25FN4O2S.C16H22FN5O2S.C8H7FN4S.C5H5FN2.C3H3ClN2S.H2/c1-3-25-17(24)9-7-5-4-6-8-12-23(18-21-14(2)22-26-18)16-11-10-15(19)13-20-16;1-12-19-16(25-21-12)22(14-9-8-13(17)11-18-14)10-6-4-2-3-5-7-15(23)20-24;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;/h10-11,13H,3-9,12H2,1-2H3;8-9,11,24H,2-7,10H2,1H3,(H,20,23);2-4H,1H3,(H,10,11,12,13);1-3H,(H2,7,8);1H3;1H
InChIKeyUKXVDONVPUHLJN-UHFFFAOYSA-N
MW1206.89 g/mol
LogP12.46
Rot. Bonds23

About 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen

5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen (PubChem CID 161120873) has the molecular formula C50H64ClF4N17O4S4 and a molecular weight of 1206.89 g/mol. Its IUPAC name is 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen.

Molecular Properties

Compound Name5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen
PubChem CID161120873
Molecular FormulaC50H64ClF4N17O4S4
Molecular Weight1206.89 g/mol
Exact Mass1205.38
IUPAC Name5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen
SMILESCCOC(=O)CCCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Nc1ccc(F)cn1.[H][H]
InChIInChI=1S/C18H25FN4O2S.C16H22FN5O2S.C8H7FN4S.C5H5FN2.C3H3ClN2S.H2/c1-3-25-17(24)9-7-5-4-6-8-12-23(18-21-14(2)22-26-18)16-11-10-15(19)13-20-16;1-12-19-16(25-21-12)22(14-9-8-13(17)11-18-14)10-6-4-2-3-5-7-15(23)20-24;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;/h10-11,13H,3-9,12H2,1-2H3;8-9,11,24H,2-7,10H2,1H3,(H,20,23);2-4H,1H3,(H,10,11,12,13);1-3H,(H2,7,8);1H3;1H
InChIKeyUKXVDONVPUHLJN-UHFFFAOYSA-N
XLogP12.46
TPSA274.84 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.89
LogP ≤ 512.46
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 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen?
The IUPAC name of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen (CID 161120873) is 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen.
What is the SMILES notation for 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen?
The canonical SMILES for 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen is CCOC(=O)CCCCCCCN(c1ccc(F)cn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCCC(=O)NO)c2ccc(F)cn2)n1.Cc1nsc(Nc2ccc(F)cn2)n1.Nc1ccc(F)cn1.[H][H].
What is the InChIKey of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen?
The InChIKey is UKXVDONVPUHLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2S.C16H22FN5O2S.C8H7FN4S.C5H5FN2.C3H3ClN2S.H2/c1-3-25-17(24)9-7-5-4-6-8-12-23(18-21-14(2)22-26-18)16-11-10-15(19)13-20-16;1-12-19-16(25-21-12)22(14-9-8-13(17)11-18-14)10-6-4-2-3-5-7-15(23)20-24;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;/h10-11,13H,3-9,12H2,1-2H3;8-9,11,24H,2-7,10H2,1H3,(H,20,23);2-4H,1H3,(H,10,11,12,13);1-3H,(H2,7,8);1H3;1H.
What are the key properties of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen?
5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen has a molecular weight of 1206.89 g/mol, XLogP of 12.46, 23 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 8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]octanoate;5-fluoropyridin-2-amine;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-thiadiazol-5-amine;8-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-hydroxyoctanamide;molecular hydrogen is sourced from PubChem (CID 161120873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).