ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C17H22N4O2S2 — CID 30863385

IUPACethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nnc(N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C17H22N4O2S2/c1-3-23-15(22)13(2)24-17-19-18-16(25-17)21-11-9-20(10-12-21)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3/t13-/m1/s1
InChIKeyXWZFPCLGILFXCN-CYBMUJFWSA-N
MW378.52 g/mol
LogP2.91
Rot. Bonds6

About ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 30863385) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID30863385
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Nameethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nnc(N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C17H22N4O2S2/c1-3-23-15(22)13(2)24-17-19-18-16(25-17)21-11-9-20(10-12-21)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3/t13-/m1/s1
InChIKeyXWZFPCLGILFXCN-CYBMUJFWSA-N
XLogP2.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51235450
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 3170095
2-benzylsulfanyl-5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazole
CID 30863381
N,N-diethyl-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanamine
CID 30863378
N-(4-chlorophenyl)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30863368
ethyl 2-amino-4-methyl-5-(4-phenylpiperazin-1-yl)thiophene-3-carboxylate
CID 15892491
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-phenylpiperidine-4-carboxamide
CID 17152534
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
2-(4-phenylpiperazin-1-yl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 30863343
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 30863385) is ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1nnc(N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is XWZFPCLGILFXCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-3-23-15(22)13(2)24-17-19-18-16(25-17)21-11-9-20(10-12-21)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 378.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 30863385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).