5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine

C45H44ClN21O6S4 — CID 158051567

IUPAC5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine
SMILESCOC(=O)c1ccc(CN(c2cnccn2)c2nc(C)ns2)cc1.Cc1nsc(Cl)n1.Cc1nsc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)n1.Cc1nsc(Nc2cnccn2)n1.Nc1cnccn1.O=O
InChIInChI=1S/C16H15N5O2S.C15H14N6O2S.C7H7N5S.C4H5N3.C3H3ClN2S.O2/c1-11-19-16(24-20-11)21(14-9-17-7-8-18-14)10-12-3-5-13(6-4-12)15(22)23-2;1-10-18-15(24-20-10)21(13-8-16-6-7-17-13)9-11-2-4-12(5-3-11)14(22)19-23;1-5-10-7(13-12-5)11-6-4-8-2-3-9-6;5-4-3-6-1-2-7-4;1-2-5-3(4)7-6-2;1-2/h3-9H,10H2,1-2H3;2-8,23H,9H2,1H3,(H,19,22);2-4H,1H3,(H,9,10,11,12);1-3H,(H2,5,7);1H3;
InChIKeyFJNYCIPSPONJMY-UHFFFAOYSA-N
MW1138.71 g/mol
LogP7.86
Rot. Bonds12

About 5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine

5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine (PubChem CID 158051567) has the molecular formula C45H44ClN21O6S4 and a molecular weight of 1138.71 g/mol. Its IUPAC name is 5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine.

Molecular Properties

Compound Name5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine
PubChem CID158051567
Molecular FormulaC45H44ClN21O6S4
Molecular Weight1138.71 g/mol
Exact Mass1137.24
IUPAC Name5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine
SMILESCOC(=O)c1ccc(CN(c2cnccn2)c2nc(C)ns2)cc1.Cc1nsc(Cl)n1.Cc1nsc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)n1.Cc1nsc(Nc2cnccn2)n1.Nc1cnccn1.O=O
InChIInChI=1S/C16H15N5O2S.C15H14N6O2S.C7H7N5S.C4H5N3.C3H3ClN2S.O2/c1-11-19-16(24-20-11)21(14-9-17-7-8-18-14)10-12-3-5-13(6-4-12)15(22)23-2;1-10-18-15(24-20-10)21(13-8-16-6-7-17-13)9-11-2-4-12(5-3-11)14(22)19-23;1-5-10-7(13-12-5)11-6-4-8-2-3-9-6;5-4-3-6-1-2-7-4;1-2-5-3(4)7-6-2;1-2/h3-9H,10H2,1-2H3;2-8,23H,9H2,1H3,(H,19,22);2-4H,1H3,(H,9,10,11,12);1-3H,(H2,5,7);1H3;
InChIKeyFJNYCIPSPONJMY-UHFFFAOYSA-N
XLogP7.86
TPSA360.54 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.71
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'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;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine?
The IUPAC name of 5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine (CID 158051567) is 5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine.
What is the SMILES notation for 5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine?
The canonical SMILES for 5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine is COC(=O)c1ccc(CN(c2cnccn2)c2nc(C)ns2)cc1.Cc1nsc(Cl)n1.Cc1nsc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)n1.Cc1nsc(Nc2cnccn2)n1.Nc1cnccn1.O=O.
What is the InChIKey of 5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine?
The InChIKey is FJNYCIPSPONJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S.C15H14N6O2S.C7H7N5S.C4H5N3.C3H3ClN2S.O2/c1-11-19-16(24-20-11)21(14-9-17-7-8-18-14)10-12-3-5-13(6-4-12)15(22)23-2;1-10-18-15(24-20-10)21(13-8-16-6-7-17-13)9-11-2-4-12(5-3-11)14(22)19-23;1-5-10-7(13-12-5)11-6-4-8-2-3-9-6;5-4-3-6-1-2-7-4;1-2-5-3(4)7-6-2;1-2/h3-9H,10H2,1-2H3;2-8,23H,9H2,1H3,(H,19,22);2-4H,1H3,(H,9,10,11,12);1-3H,(H2,5,7);1H3;.
What are the key properties of 5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine?
5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine has a molecular weight of 1138.71 g/mol, XLogP of 7.86, 12 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1,2,4-thiadiazole;N-hydroxy-4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzamide;methyl 4-[[(3-methyl-1,2,4-thiadiazol-5-yl)-pyrazin-2-ylamino]methyl]benzoate;3-methyl-N-pyrazin-2-yl-1,2,4-thiadiazol-5-amine;molecular oxygen;pyrazin-2-amine is sourced from PubChem (CID 158051567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).