N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C16H17N5O2S2 — CID 176576852

IUPACN-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cc(-n2ccnc2)cc(C)c1CSc1nnc(NC(C)=O)s1
InChIInChI=1S/C16H17N5O2S2/c1-10-6-12(21-5-4-17-9-21)7-14(23-3)13(10)8-24-16-20-19-15(25-16)18-11(2)22/h4-7,9H,8H2,1-3H3,(H,18,19,22)
InChIKeyPNOFFHZYUJZPCE-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.29
Rot. Bonds6

About N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 176576852) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID176576852
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC NameN-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cc(-n2ccnc2)cc(C)c1CSc1nnc(NC(C)=O)s1
InChIInChI=1S/C16H17N5O2S2/c1-10-6-12(21-5-4-17-9-21)7-14(23-3)13(10)8-24-16-20-19-15(25-16)18-11(2)22/h4-7,9H,8H2,1-3H3,(H,18,19,22)
InChIKeyPNOFFHZYUJZPCE-UHFFFAOYSA-N
XLogP3.29
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-imidazol-1-yl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 176577918
tert-butyl N-[2-[[5-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-imidazol-1-yl-4-pyridinyl]oxy]ethyl]carbamate
CID 176582052
sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate
CID 177119028
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 176576564
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301
4-imidazol-1-yl-2-methoxybenzamide
CID 59564308
N-(3,5-dimethoxyphenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23881198
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
(E)-N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957906
N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2191850
methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210507

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 176576852) is N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1cc(-n2ccnc2)cc(C)c1CSc1nnc(NC(C)=O)s1.
What is the InChIKey of N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is PNOFFHZYUJZPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-10-6-12(21-5-4-17-9-21)7-14(23-3)13(10)8-24-16-20-19-15(25-16)18-11(2)22/h4-7,9H,8H2,1-3H3,(H,18,19,22).
What are the key properties of N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 375.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 176576852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).