N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C14H13N5O3S2 — CID 110656527

IUPACN-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cccc(-c2nnc(CSc3nnc(NC(C)=O)s3)o2)c1
InChIInChI=1S/C14H13N5O3S2/c1-8(20)15-13-18-19-14(24-13)23-7-11-16-17-12(22-11)9-4-3-5-10(6-9)21-2/h3-6H,7H2,1-2H3,(H,15,18,20)
InChIKeyVGPWXIVBPQHCBD-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.85
Rot. Bonds6

About N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 110656527) has the molecular formula C14H13N5O3S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID110656527
Molecular FormulaC14H13N5O3S2
Molecular Weight363.42 g/mol
Exact Mass363.05
IUPAC NameN-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cccc(-c2nnc(CSc3nnc(NC(C)=O)s3)o2)c1
InChIInChI=1S/C14H13N5O3S2/c1-8(20)15-13-18-19-14(24-13)23-7-11-16-17-12(22-11)9-4-3-5-10(6-9)21-2/h3-6H,7H2,1-2H3,(H,15,18,20)
InChIKeyVGPWXIVBPQHCBD-UHFFFAOYSA-N
XLogP2.85
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-acetamidophenyl)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334977
N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 46390596
methyl N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 110321860
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62139034
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 36793751
N-(2,3-dimethylphenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 27914421
N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propanamide
CID 110321801
2,6-dimethoxy-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110320005
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 3591989
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 110656527) is N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1cccc(-c2nnc(CSc3nnc(NC(C)=O)s3)o2)c1.
What is the InChIKey of N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VGPWXIVBPQHCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S2/c1-8(20)15-13-18-19-14(24-13)23-7-11-16-17-12(22-11)9-4-3-5-10(6-9)21-2/h3-6H,7H2,1-2H3,(H,15,18,20).
What are the key properties of N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 363.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 110656527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).