benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C20H19N3O3S3 — CID 5085039

IUPACbenzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSCc1ccccc1)Nc1nnc(SCC(=O)OCc2ccccc2)s1
InChIInChI=1S/C20H19N3O3S3/c24-17(13-27-12-16-9-5-2-6-10-16)21-19-22-23-20(29-19)28-14-18(25)26-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,21,22,24)
InChIKeyNQGJSPAFWCXLRN-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.25
Rot. Bonds10

About benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 5085039) has the molecular formula C20H19N3O3S3 and a molecular weight of 445.59 g/mol. Its IUPAC name is benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID5085039
Molecular FormulaC20H19N3O3S3
Molecular Weight445.59 g/mol
Exact Mass445.06
IUPAC Namebenzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSCc1ccccc1)Nc1nnc(SCC(=O)OCc2ccccc2)s1
InChIInChI=1S/C20H19N3O3S3/c24-17(13-27-12-16-9-5-2-6-10-16)21-19-22-23-20(29-19)28-14-18(25)26-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,21,22,24)
InChIKeyNQGJSPAFWCXLRN-UHFFFAOYSA-N
XLogP4.25
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.25
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

2-benzylsulfanyl-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827744
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
2-benzylsulfanyl-N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40827780
2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40833710
2-benzylsulfanyl-N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 44956963
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 7920080
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17321788
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996869
benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 19098297
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylmethoxyacetamide
CID 42805409

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 5085039) is benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is O=C(CSCc1ccccc1)Nc1nnc(SCC(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is NQGJSPAFWCXLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S3/c24-17(13-27-12-16-9-5-2-6-10-16)21-19-22-23-20(29-19)28-14-18(25)26-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,21,22,24).
What are the key properties of benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 445.59 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 5085039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).