5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C15H10BrClN4OS2 — CID 4842058

IUPAC5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cncc(Br)c1
InChIInChI=1S/C15H10BrClN4OS2/c16-11-5-10(6-18-7-11)13(22)19-14-20-21-15(24-14)23-8-9-1-3-12(17)4-2-9/h1-7H,8H2,(H,19,20,22)
InChIKeyJORJIMHTCYUNPD-UHFFFAOYSA-N
MW441.76 g/mol
LogP4.89
Rot. Bonds5

About 5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 4842058) has the molecular formula C15H10BrClN4OS2 and a molecular weight of 441.76 g/mol. Its IUPAC name is 5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID4842058
Molecular FormulaC15H10BrClN4OS2
Molecular Weight441.76 g/mol
Exact Mass439.92
IUPAC Name5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cncc(Br)c1
InChIInChI=1S/C15H10BrClN4OS2/c16-11-5-10(6-18-7-11)13(22)19-14-20-21-15(24-14)23-8-9-1-3-12(17)4-2-9/h1-7H,8H2,(H,19,20,22)
InChIKeyJORJIMHTCYUNPD-UHFFFAOYSA-N
XLogP4.89
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.76
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957743
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957849
5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 18075092
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44957762
2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3310673
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
CID 18864524
ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993207
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
CID 18864525

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 4842058) is 5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is JORJIMHTCYUNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN4OS2/c16-11-5-10(6-18-7-11)13(22)19-14-20-21-15(24-14)23-8-9-1-3-12(17)4-2-9/h1-7H,8H2,(H,19,20,22).
What are the key properties of 5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 441.76 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 4842058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).