3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one

C19H26N4O2 — CID 86778189

IUPAC3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(n3nnc4c3CCCC4)CC2)o1
InChIInChI=1S/C19H26N4O2/c1-14-6-7-16(25-14)8-9-19(24)22-12-10-15(11-13-22)23-18-5-3-2-4-17(18)20-21-23/h6-7,15H,2-5,8-13H2,1H3
InChIKeyMWAGZUAMNBZKRS-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.85
Rot. Bonds4

About 3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one

3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 86778189) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID86778189
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(n3nnc4c3CCCC4)CC2)o1
InChIInChI=1S/C19H26N4O2/c1-14-6-7-16(25-14)8-9-19(24)22-12-10-15(11-13-22)23-18-5-3-2-4-17(18)20-21-23/h6-7,15H,2-5,8-13H2,1H3
InChIKeyMWAGZUAMNBZKRS-UHFFFAOYSA-N
XLogP2.85
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one (CID 86778189) is 3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCC(n3nnc4c3CCCC4)CC2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is MWAGZUAMNBZKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14-6-7-16(25-14)8-9-19(24)22-12-10-15(11-13-22)23-18-5-3-2-4-17(18)20-21-23/h6-7,15H,2-5,8-13H2,1H3.
What are the key properties of 3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one?
3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-1-[4-(4,5,6,7-tetrahydrobenzotriazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86778189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).