N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

C17H21N5O3S2 — CID 56923407

IUPACN-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)s1
InChIInChI=1S/C17H21N5O3S2/c1-14(23)18-16-19-20-17(26-16)27(24,25)22-12-10-21(11-13-22)9-5-8-15-6-3-2-4-7-15/h2-8H,9-13H2,1H3,(H,18,19,23)/b8-5+
InChIKeyROWPUHKAIVNABF-VMPITWQZSA-N
MW407.52 g/mol
LogP1.52
Rot. Bonds6

About N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 56923407) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID56923407
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC NameN-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)s1
InChIInChI=1S/C17H21N5O3S2/c1-14(23)18-16-19-20-17(26-16)27(24,25)22-12-10-21(11-13-22)9-5-8-15-6-3-2-4-7-15/h2-8H,9-13H2,1H3,(H,18,19,23)/b8-5+
InChIKeyROWPUHKAIVNABF-VMPITWQZSA-N
XLogP1.52
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.52
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-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 56923407) is N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)s1.
What is the InChIKey of N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is ROWPUHKAIVNABF-VMPITWQZSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-14(23)18-16-19-20-17(26-16)27(24,25)22-12-10-21(11-13-22)9-5-8-15-6-3-2-4-7-15/h2-8H,9-13H2,1H3,(H,18,19,23)/b8-5+.
What are the key properties of N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 56923407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).