(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone

C18H21N5O3 — CID 75475289

IUPAC(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
SMILESCc1ccoc1C(=O)N1CCCCCC1c1noc(-c2cnn(C)c2)n1
InChIInChI=1S/C18H21N5O3/c1-12-7-9-25-15(12)18(24)23-8-5-3-4-6-14(23)16-20-17(26-21-16)13-10-19-22(2)11-13/h7,9-11,14H,3-6,8H2,1-2H3
InChIKeyOEFZXOZKZJIFHV-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.13
Rot. Bonds3

About (3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone

(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone (PubChem CID 75475289) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
PubChem CID75475289
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
SMILESCc1ccoc1C(=O)N1CCCCCC1c1noc(-c2cnn(C)c2)n1
InChIInChI=1S/C18H21N5O3/c1-12-7-9-25-15(12)18(24)23-8-5-3-4-6-14(23)16-20-17(26-21-16)13-10-19-22(2)11-13/h7,9-11,14H,3-6,8H2,1-2H3
InChIKeyOEFZXOZKZJIFHV-UHFFFAOYSA-N
XLogP3.13
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methylfuran-3-yl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346030
(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346113
2-fluoro-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 166417392
N-(1-ethylpyrazol-4-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
CID 127785698
N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
CID 127784082
2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97346073
1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 75475127
3-(5-fluoro-3-pyridinyl)-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 126772870
1-methyl-5-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]pyrrole-3-carboxamide
CID 167859394
[2-(hydroxymethyl)azepan-1-yl]-(3-methylfuran-2-yl)methanone
CID 116636174
[2-(chloromethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 63395106
1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylic acid
CID 3150890

Frequently Asked Questions

What is the IUPAC name of (3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone?
The IUPAC name of (3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone (CID 75475289) is (3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone.
What is the SMILES notation for (3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone?
The canonical SMILES for (3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone is Cc1ccoc1C(=O)N1CCCCCC1c1noc(-c2cnn(C)c2)n1.
What is the InChIKey of (3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone?
The InChIKey is OEFZXOZKZJIFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-7-9-25-15(12)18(24)23-8-5-3-4-6-14(23)16-20-17(26-21-16)13-10-19-22(2)11-13/h7,9-11,14H,3-6,8H2,1-2H3.
What are the key properties of (3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone?
(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone has a molecular weight of 355.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone is sourced from PubChem (CID 75475289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).