2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C16H20N4O3S3 — CID 3571212

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(NCc2ccccc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S3/c1-20(13-7-8-26(22,23)11-13)14(21)10-24-16-19-18-15(25-16)17-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,18)
InChIKeyGDCMASHIBJBHRI-UHFFFAOYSA-N
MW412.56 g/mol
LogP1.89
Rot. Bonds7

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 3571212) has the molecular formula C16H20N4O3S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID3571212
Molecular FormulaC16H20N4O3S3
Molecular Weight412.56 g/mol
Exact Mass412.07
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(NCc2ccccc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S3/c1-20(13-7-8-26(22,23)11-13)14(21)10-24-16-19-18-15(25-16)17-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,18)
InChIKeyGDCMASHIBJBHRI-UHFFFAOYSA-N
XLogP1.89
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide with MolForge

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Related Compounds

2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4317885
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4368445
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 5037437
Tcn 213
CID 2608149
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3254502
N-(5-{[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)acetamide
CID 980314
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3391512
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3692539
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4033474
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4536057
1-benzyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4326782
2-[[5-[(4-Fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 17452741

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 3571212) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CSc1nnc(NCc2ccccc2)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is GDCMASHIBJBHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S3/c1-20(13-7-8-26(22,23)11-13)14(21)10-24-16-19-18-15(25-16)17-9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 412.56 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 3571212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).