N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C17H21N5O2S2 — CID 980314

IUPACN-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C17H21N5O2S2/c1-13(23)18-16-19-20-17(26-16)25-12-15(24)22-9-7-21(8-10-22)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,18,19,23)
InChIKeyHJQHVFMHJOJCJB-UHFFFAOYSA-N
MW391.52 g/mol
LogP1.93
Rot. Bonds6

About N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 980314) has the molecular formula C17H21N5O2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID980314
Molecular FormulaC17H21N5O2S2
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC NameN-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C17H21N5O2S2/c1-13(23)18-16-19-20-17(26-16)25-12-15(24)22-9-7-21(8-10-22)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,18,19,23)
InChIKeyHJQHVFMHJOJCJB-UHFFFAOYSA-N
XLogP1.93
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 980314) is N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is HJQHVFMHJOJCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S2/c1-13(23)18-16-19-20-17(26-16)25-12-15(24)22-9-7-21(8-10-22)11-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,18,19,23).
What are the key properties of N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 391.52 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 980314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).