4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide

C18H27N5O3S — CID 72717144

IUPAC4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
SMILESCCn1c(C2CCN(C(=O)NCc3cccs3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C18H27N5O3S/c1-3-22-16(20-23(18(22)25)10-11-26-2)14-6-8-21(9-7-14)17(24)19-13-15-5-4-12-27-15/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,19,24)
InChIKeySMHXCPNYZZMEHX-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.86
Rot. Bonds7

About 4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide

4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide (PubChem CID 72717144) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
PubChem CID72717144
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
SMILESCCn1c(C2CCN(C(=O)NCc3cccs3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C18H27N5O3S/c1-3-22-16(20-23(18(22)25)10-11-26-2)14-6-8-21(9-7-14)17(24)19-13-15-5-4-12-27-15/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,19,24)
InChIKeySMHXCPNYZZMEHX-UHFFFAOYSA-N
XLogP1.86
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of 4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide (CID 72717144) is 4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide is CCn1c(C2CCN(C(=O)NCc3cccs3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide?
The InChIKey is SMHXCPNYZZMEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-3-22-16(20-23(18(22)25)10-11-26-2)14-6-8-21(9-7-14)17(24)19-13-15-5-4-12-27-15/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,19,24).
What are the key properties of 4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide?
4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 72717144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).