ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C17H23N5O3S3 — CID 16576669

IUPACethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(NCCc3cccs3)s2)CC1
InChIInChI=1S/C17H23N5O3S3/c1-2-25-17(24)22-9-7-21(8-10-22)14(23)12-27-16-20-19-15(28-16)18-6-5-13-4-3-11-26-13/h3-4,11H,2,5-10,12H2,1H3,(H,18,19)
InChIKeyAGRPYGPLIIWKQT-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.65
Rot. Bonds8

About ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 16576669) has the molecular formula C17H23N5O3S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID16576669
Molecular FormulaC17H23N5O3S3
Molecular Weight441.60 g/mol
Exact Mass441.10
IUPAC Nameethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(NCCc3cccs3)s2)CC1
InChIInChI=1S/C17H23N5O3S3/c1-2-25-17(24)22-9-7-21(8-10-22)14(23)12-27-16-20-19-15(28-16)18-6-5-13-4-3-11-26-13/h3-4,11H,2,5-10,12H2,1H3,(H,18,19)
InChIKeyAGRPYGPLIIWKQT-UHFFFAOYSA-N
XLogP2.65
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16576646
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 46574933
N-phenyl-1-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxamide
CID 24572513
N-cyclohexyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51283622
N-[1-(4-ethylphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18274599
N-(2-methoxy-5-methylphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46664702
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16576809
N-(2-phenylpropyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16576812
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46664714
N-(2-methylsulfonylphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24562908
N-(furan-2-ylmethyl)-N-methyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46664625
2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17417591

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 16576669) is ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnc(NCCc3cccs3)s2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is AGRPYGPLIIWKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S3/c1-2-25-17(24)22-9-7-21(8-10-22)14(23)12-27-16-20-19-15(28-16)18-6-5-13-4-3-11-26-13/h3-4,11H,2,5-10,12H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 441.60 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 16576669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).