N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide

C16H12Cl2N4O2S2 — CID 134056656

IUPACN-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)cn1
InChIInChI=1S/C16H12Cl2N4O2S2/c1-24-13-6-5-9(7-19-13)14(23)20-15-21-22-16(26-15)25-8-10-11(17)3-2-4-12(10)18/h2-7H,8H2,1H3,(H,20,21,23)
InChIKeyDPAVGPFGKMJLDL-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.79
Rot. Bonds6

About N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide (PubChem CID 134056656) has the molecular formula C16H12Cl2N4O2S2 and a molecular weight of 427.34 g/mol. Its IUPAC name is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide
PubChem CID134056656
Molecular FormulaC16H12Cl2N4O2S2
Molecular Weight427.34 g/mol
Exact Mass425.98
IUPAC NameN-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)cn1
InChIInChI=1S/C16H12Cl2N4O2S2/c1-24-13-6-5-9(7-19-13)14(23)20-15-21-22-16(26-15)25-8-10-11(17)3-2-4-12(10)18/h2-7H,8H2,1H3,(H,20,21,23)
InChIKeyDPAVGPFGKMJLDL-UHFFFAOYSA-N
XLogP4.79
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 5122164
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide
CID 31920680
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272
5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100537532
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 2413997
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-iodo-4-methylbenzamide
CID 100528229
N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-methoxypyridine-3-carboxamide
CID 46975630
N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
CID 100514692
methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100572536
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 980224
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
CID 18864546

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide?
The IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide (CID 134056656) is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide is COc1ccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)cn1.
What is the InChIKey of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide?
The InChIKey is DPAVGPFGKMJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2S2/c1-24-13-6-5-9(7-19-13)14(23)20-15-21-22-16(26-15)25-8-10-11(17)3-2-4-12(10)18/h2-7H,8H2,1H3,(H,20,21,23).
What are the key properties of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide?
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide has a molecular weight of 427.34 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 134056656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).