N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide

C18H17N3O2S3 — CID 30996869

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C18H17N3O2S3/c1-23-14-7-9-15(10-8-14)24-12-16(22)19-17-20-21-18(26-17)25-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20,22)
InChIKeyQXXGEUDIEOHFRN-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.57
Rot. Bonds8

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 30996869) has the molecular formula C18H17N3O2S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
PubChem CID30996869
Molecular FormulaC18H17N3O2S3
Molecular Weight403.55 g/mol
Exact Mass403.05
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C18H17N3O2S3/c1-23-14-7-9-15(10-8-14)24-12-16(22)19-17-20-21-18(26-17)25-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20,22)
InChIKeyQXXGEUDIEOHFRN-UHFFFAOYSA-N
XLogP4.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17048766
2-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 19114727
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
3-imino-N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 143085868
2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28565140
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 100560440
2-(4-bromophenyl)sulfanyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549507
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide (CID 30996869) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide is COc1ccc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)cc1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The InChIKey is QXXGEUDIEOHFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S3/c1-23-14-7-9-15(10-8-14)24-12-16(22)19-17-20-21-18(26-17)25-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20,22).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 403.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 30996869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).