2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one

C16H21N5O2S2 — CID 18159977

IUPAC2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)CC1
InChIInChI=1S/C16H21N5O2S2/c1-11(2)15(23)20-7-5-19(6-8-20)13(22)10-21-14(17-18-16(21)24)12-4-3-9-25-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,24)
InChIKeyPYFDIQXVQYGCFO-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.00
Rot. Bonds4

About 2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 18159977) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
PubChem CID18159977
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Name2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)CC1
InChIInChI=1S/C16H21N5O2S2/c1-11(2)15(23)20-7-5-19(6-8-20)13(22)10-21-14(17-18-16(21)24)12-4-3-9-25-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,24)
InChIKeyPYFDIQXVQYGCFO-UHFFFAOYSA-N
XLogP2.00
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one (CID 18159977) is 2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)CC1.
What is the InChIKey of 2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is PYFDIQXVQYGCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c1-11(2)15(23)20-7-5-19(6-8-20)13(22)10-21-14(17-18-16(21)24)12-4-3-9-25-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,24).
What are the key properties of 2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 379.51 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18159977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).