ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate

C13H23N5O2S2 — CID 17445388

IUPACethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2nc(NC(C)C)sc2=S)CC1
InChIInChI=1S/C13H23N5O2S2/c1-4-20-12(19)17-7-5-16(6-8-17)9-18-13(21)22-11(15-18)14-10(2)3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyQLEUHLIUWLUNDF-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.23
Rot. Bonds5

About ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 17445388) has the molecular formula C13H23N5O2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID17445388
Molecular FormulaC13H23N5O2S2
Molecular Weight345.49 g/mol
Exact Mass345.13
IUPAC Nameethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2nc(NC(C)C)sc2=S)CC1
InChIInChI=1S/C13H23N5O2S2/c1-4-20-12(19)17-7-5-16(6-8-17)9-18-13(21)22-11(15-18)14-10(2)3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyQLEUHLIUWLUNDF-UHFFFAOYSA-N
XLogP2.23
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
CID 17441898
ethyl N-[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]carbamate
CID 55735451
ethyl 4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 17066457
CID 58181055
CID 58181055
ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate
CID 108940832
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 107877031
ethyl 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 107877685
ethyl 4-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 36800258
ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1043111
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1249849

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate (CID 17445388) is ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cn2nc(NC(C)C)sc2=S)CC1.
What is the InChIKey of ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is QLEUHLIUWLUNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S2/c1-4-20-12(19)17-7-5-16(6-8-17)9-18-13(21)22-11(15-18)14-10(2)3/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(propan-2-ylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 17445388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).