(E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C16H20N4OS2 — CID 56804266

IUPAC(E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCn1c(C2CCN(C(=O)/C=C/c3cccs3)CC2)n[nH]c1=S
InChIInChI=1S/C16H20N4OS2/c1-2-20-15(17-18-16(20)22)12-7-9-19(10-8-12)14(21)6-5-13-4-3-11-23-13/h3-6,11-12H,2,7-10H2,1H3,(H,18,22)/b6-5+
InChIKeyPSUUAYWPIPWCNW-AATRIKPKSA-N
MW348.50 g/mol
LogP3.44
Rot. Bonds4

About (E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 56804266) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is (E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID56804266
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name(E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCn1c(C2CCN(C(=O)/C=C/c3cccs3)CC2)n[nH]c1=S
InChIInChI=1S/C16H20N4OS2/c1-2-20-15(17-18-16(20)22)12-7-9-19(10-8-12)14(21)6-5-13-4-3-11-23-13/h3-6,11-12H,2,7-10H2,1H3,(H,18,22)/b6-5+
InChIKeyPSUUAYWPIPWCNW-AATRIKPKSA-N
XLogP3.44
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)sulfanyl-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 60267827
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 60268030
3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688427
1-piperidin-1-yl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 16573550
1-(4-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 16573576
1-(3-methylpiperidin-1-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 18105326
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
2-methyl-1-[4-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 18159986
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 29854601
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 29854604
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 29854606
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 31328637

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 56804266) is (E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CCn1c(C2CCN(C(=O)/C=C/c3cccs3)CC2)n[nH]c1=S.
What is the InChIKey of (E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is PSUUAYWPIPWCNW-AATRIKPKSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-2-20-15(17-18-16(20)22)12-7-9-19(10-8-12)14(21)6-5-13-4-3-11-23-13/h3-6,11-12H,2,7-10H2,1H3,(H,18,22)/b6-5+.
What are the key properties of (E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 348.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 56804266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).