5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine

C48H62ClN17O4S4 — CID 159808549

IUPAC5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine
SMILESCCOC(=O)CCCCCCN(c1ccccn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCC(=O)NO)c2ccccn2)n1.Cc1nsc(Nc2ccccn2)n1.Nc1ccccn1
InChIInChI=1S/C17H24N4O2S.C15H21N5O2S.C8H8N4S.C5H6N2.C3H3ClN2S/c1-3-23-16(22)11-6-4-5-9-13-21(15-10-7-8-12-18-15)17-19-14(2)20-24-17;1-12-17-15(23-19-12)20(13-8-5-6-10-16-13)11-7-3-2-4-9-14(21)18-22;1-6-10-8(13-12-6)11-7-4-2-3-5-9-7;6-5-3-1-2-4-7-5;1-2-5-3(4)7-6-2/h7-8,10,12H,3-6,9,11,13H2,1-2H3;5-6,8,10,22H,2-4,7,9,11H2,1H3,(H,18,21);2-5H,1H3,(H,9,10,11,12);1-4H,(H2,6,7);1H3
InChIKeyNKSJBZFTNZIQQD-UHFFFAOYSA-N
MW1104.86 g/mol
LogP10.88
Rot. Bonds21

About 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine

5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine (PubChem CID 159808549) has the molecular formula C48H62ClN17O4S4 and a molecular weight of 1104.86 g/mol. Its IUPAC name is 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine
PubChem CID159808549
Molecular FormulaC48H62ClN17O4S4
Molecular Weight1104.86 g/mol
Exact Mass1103.37
IUPAC Name5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine
SMILESCCOC(=O)CCCCCCN(c1ccccn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCC(=O)NO)c2ccccn2)n1.Cc1nsc(Nc2ccccn2)n1.Nc1ccccn1
InChIInChI=1S/C17H24N4O2S.C15H21N5O2S.C8H8N4S.C5H6N2.C3H3ClN2S/c1-3-23-16(22)11-6-4-5-9-13-21(15-10-7-8-12-18-15)17-19-14(2)20-24-17;1-12-17-15(23-19-12)20(13-8-5-6-10-16-13)11-7-3-2-4-9-14(21)18-22;1-6-10-8(13-12-6)11-7-4-2-3-5-9-7;6-5-3-1-2-4-7-5;1-2-5-3(4)7-6-2/h7-8,10,12H,3-6,9,11,13H2,1-2H3;5-6,8,10,22H,2-4,7,9,11H2,1H3,(H,18,21);2-5H,1H3,(H,9,10,11,12);1-4H,(H2,6,7);1H3
InChIKeyNKSJBZFTNZIQQD-UHFFFAOYSA-N
XLogP10.88
TPSA274.84 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.86
LogP ≤ 510.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine?
The IUPAC name of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine (CID 159808549) is 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine.
What is the SMILES notation for 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine?
The canonical SMILES for 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine is CCOC(=O)CCCCCCN(c1ccccn1)c1nc(C)ns1.Cc1nsc(Cl)n1.Cc1nsc(N(CCCCCCC(=O)NO)c2ccccn2)n1.Cc1nsc(Nc2ccccn2)n1.Nc1ccccn1.
What is the InChIKey of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine?
The InChIKey is NKSJBZFTNZIQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C15H21N5O2S.C8H8N4S.C5H6N2.C3H3ClN2S/c1-3-23-16(22)11-6-4-5-9-13-21(15-10-7-8-12-18-15)17-19-14(2)20-24-17;1-12-17-15(23-19-12)20(13-8-5-6-10-16-13)11-7-3-2-4-9-14(21)18-22;1-6-10-8(13-12-6)11-7-4-2-3-5-9-7;6-5-3-1-2-4-7-5;1-2-5-3(4)7-6-2/h7-8,10,12H,3-6,9,11,13H2,1-2H3;5-6,8,10,22H,2-4,7,9,11H2,1H3,(H,18,21);2-5H,1H3,(H,9,10,11,12);1-4H,(H2,6,7);1H3.
What are the key properties of 5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine?
5-chloro-3-methyl-1,2,4-thiadiazole;ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine has a molecular weight of 1104.86 g/mol, XLogP of 10.88, 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-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide;3-methyl-N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;pyridin-2-amine is sourced from PubChem (CID 159808549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).