N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide

C18H15N7O2S2 — CID 35271332

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(-n2cnnn2)cc1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C18H15N7O2S2/c26-16(10-27-15-8-6-14(7-9-15)25-12-19-23-24-25)20-17-21-22-18(29-17)28-11-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,20,21,26)
InChIKeyGNNXEJIQAMHKGO-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.82
Rot. Bonds8

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide (PubChem CID 35271332) has the molecular formula C18H15N7O2S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
PubChem CID35271332
Molecular FormulaC18H15N7O2S2
Molecular Weight425.50 g/mol
Exact Mass425.07
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
SMILESO=C(COc1ccc(-n2cnnn2)cc1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C18H15N7O2S2/c26-16(10-27-15-8-6-14(7-9-15)25-12-19-23-24-25)20-17-21-22-18(29-17)28-11-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,20,21,26)
InChIKeyGNNXEJIQAMHKGO-UHFFFAOYSA-N
XLogP2.82
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 43025617
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide
CID 100636314
2-(4-phenoxyphenoxy)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 55500018
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996869
2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4699584
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833614
2-naphthalen-2-yloxy-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 44957887
2-phenoxy-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 42805732
2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 18864397

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide (CID 35271332) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide is O=C(COc1ccc(-n2cnnn2)cc1)Nc1nnc(SCc2ccccc2)s1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide?
The InChIKey is GNNXEJIQAMHKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2S2/c26-16(10-27-15-8-6-14(7-9-15)25-12-19-23-24-25)20-17-21-22-18(29-17)28-11-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,20,21,26).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide has a molecular weight of 425.50 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide is sourced from PubChem (CID 35271332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).