1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine

C19H26N4O3S — CID 154755777

IUPAC1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine
SMILESCCc1nc(C2CCN(S(=O)(=O)c3cccc4c3OC(C)(C)C4)CC2)n[nH]1
InChIInChI=1S/C19H26N4O3S/c1-4-16-20-18(22-21-16)13-8-10-23(11-9-13)27(24,25)15-7-5-6-14-12-19(2,3)26-17(14)15/h5-7,13H,4,8-12H2,1-3H3,(H,20,21,22)
InChIKeyWXPLSQHHXPUXFU-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.65
Rot. Bonds4

About 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine

1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine (PubChem CID 154755777) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine
PubChem CID154755777
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine
SMILESCCc1nc(C2CCN(S(=O)(=O)c3cccc4c3OC(C)(C)C4)CC2)n[nH]1
InChIInChI=1S/C19H26N4O3S/c1-4-16-20-18(22-21-16)13-8-10-23(11-9-13)27(24,25)15-7-5-6-14-12-19(2,3)26-17(14)15/h5-7,13H,4,8-12H2,1-3H3,(H,20,21,22)
InChIKeyWXPLSQHHXPUXFU-UHFFFAOYSA-N
XLogP2.65
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine (CID 154755777) is 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine is CCc1nc(C2CCN(S(=O)(=O)c3cccc4c3OC(C)(C)C4)CC2)n[nH]1.
What is the InChIKey of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine?
The InChIKey is WXPLSQHHXPUXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-4-16-20-18(22-21-16)13-8-10-23(11-9-13)27(24,25)15-7-5-6-14-12-19(2,3)26-17(14)15/h5-7,13H,4,8-12H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine?
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine has a molecular weight of 390.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 154755777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).