(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C18H23N7O2 — CID 72843591

IUPAC(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)o1
InChIInChI=1S/C18H23N7O2/c1-12-16(27-13(2)20-12)18(26)25-7-4-14(5-8-25)17-22-21-15(23(17)3)10-24-9-6-19-11-24/h6,9,11,14H,4-5,7-8,10H2,1-3H3
InChIKeyPHFDBHBRFBLIFE-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.68
Rot. Bonds4

About (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 72843591) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID72843591
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)o1
InChIInChI=1S/C18H23N7O2/c1-12-16(27-13(2)20-12)18(26)25-7-4-14(5-8-25)17-22-21-15(23(17)3)10-24-9-6-19-11-24/h6,9,11,14H,4-5,7-8,10H2,1-3H3
InChIKeyPHFDBHBRFBLIFE-UHFFFAOYSA-N
XLogP1.68
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 72843591) is (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is Cc1nc(C)c(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)o1.
What is the InChIKey of (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is PHFDBHBRFBLIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-12-16(27-13(2)20-12)18(26)25-7-4-14(5-8-25)17-22-21-15(23(17)3)10-24-9-6-19-11-24/h6,9,11,14H,4-5,7-8,10H2,1-3H3.
What are the key properties of (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 369.43 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 72843591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).