(3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

C17H24N6O3 — CID 131687112

IUPAC(3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCOc1cc(C(=O)N2CCCn3nnc(CN4CCCCC4)c3C2)on1
InChIInChI=1S/C17H24N6O3/c1-25-16-10-15(26-19-16)17(24)22-8-5-9-23-14(12-22)13(18-20-23)11-21-6-3-2-4-7-21/h10H,2-9,11-12H2,1H3
InChIKeyARSODUGEFXIBGU-UHFFFAOYSA-N
MW360.42 g/mol
LogP1.31
Rot. Bonds4

About (3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

(3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 131687112) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is (3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID131687112
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name(3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCOc1cc(C(=O)N2CCCn3nnc(CN4CCCCC4)c3C2)on1
InChIInChI=1S/C17H24N6O3/c1-25-16-10-15(26-19-16)17(24)22-8-5-9-23-14(12-22)13(18-20-23)11-21-6-3-2-4-7-21/h10H,2-9,11-12H2,1H3
InChIKeyARSODUGEFXIBGU-UHFFFAOYSA-N
XLogP1.31
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of (3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 131687112) is (3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for (3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for (3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is COc1cc(C(=O)N2CCCn3nnc(CN4CCCCC4)c3C2)on1.
What is the InChIKey of (3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is ARSODUGEFXIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-25-16-10-15(26-19-16)17(24)22-8-5-9-23-14(12-22)13(18-20-23)11-21-6-3-2-4-7-21/h10H,2-9,11-12H2,1H3.
What are the key properties of (3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
(3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 360.42 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 131687112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).