N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide

C21H23N3O2S2 — CID 42805440

IUPACN-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nnc(SCc3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C21H23N3O2S2/c1-21(2,3)16-10-8-14(9-11-16)13-27-20-24-23-19(28-20)22-18(25)15-6-5-7-17(12-15)26-4/h5-12H,13H2,1-4H3,(H,22,23,25)
InChIKeyVJDMWVKYSAQMHU-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.39
Rot. Bonds6

About N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide

N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide (PubChem CID 42805440) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
PubChem CID42805440
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nnc(SCc3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C21H23N3O2S2/c1-21(2,3)16-10-8-14(9-11-16)13-27-20-24-23-19(28-20)22-18(25)15-6-5-7-17(12-15)26-4/h5-12H,13H2,1-4H3,(H,22,23,25)
InChIKeyVJDMWVKYSAQMHU-UHFFFAOYSA-N
XLogP5.39
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.39
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

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 3591989
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1017461
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide
CID 4606518
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
CID 18864524
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
CID 18864525
3-butoxy-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864526
3-bromo-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 5165487
4-[(4-tert-butylphenoxy)methyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2469636

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide (CID 42805440) is N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2nnc(SCc3ccc(C(C)(C)C)cc3)s2)c1.
What is the InChIKey of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide?
The InChIKey is VJDMWVKYSAQMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-21(2,3)16-10-8-14(9-11-16)13-27-20-24-23-19(28-20)22-18(25)15-6-5-7-17(12-15)26-4/h5-12H,13H2,1-4H3,(H,22,23,25).
What are the key properties of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide?
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide has a molecular weight of 413.57 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 42805440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).