(4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone

C18H19N5O3S — CID 50954333

IUPAC(4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ncn[nH]2)o1)N1CCC(Oc2cccnc2)CC1
InChIInChI=1S/C18H19N5O3S/c24-17(16-4-3-15(26-16)11-27-18-20-12-21-22-18)23-8-5-13(6-9-23)25-14-2-1-7-19-10-14/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,21,22)
InChIKeyDQPIRPZMOLBWPH-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.77
Rot. Bonds6

About (4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone

(4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone (PubChem CID 50954333) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is (4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name(4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone
PubChem CID50954333
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name(4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ncn[nH]2)o1)N1CCC(Oc2cccnc2)CC1
InChIInChI=1S/C18H19N5O3S/c24-17(16-4-3-15(26-16)11-27-18-20-12-21-22-18)23-8-5-13(6-9-23)25-14-2-1-7-19-10-14/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,21,22)
InChIKeyDQPIRPZMOLBWPH-UHFFFAOYSA-N
XLogP2.77
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone?
The IUPAC name of (4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone (CID 50954333) is (4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone.
What is the SMILES notation for (4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone?
The canonical SMILES for (4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone is O=C(c1ccc(CSc2ncn[nH]2)o1)N1CCC(Oc2cccnc2)CC1.
What is the InChIKey of (4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone?
The InChIKey is DQPIRPZMOLBWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c24-17(16-4-3-15(26-16)11-27-18-20-12-21-22-18)23-8-5-13(6-9-23)25-14-2-1-7-19-10-14/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,21,22).
What are the key properties of (4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone?
(4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone has a molecular weight of 385.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-3-yloxypiperidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 50954333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).