5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole

C19H30N6O — CID 70729893

IUPAC5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(Cc2cc(C)no2)CC1
InChIInChI=1S/C19H30N6O/c1-3-25-18(14-23-8-4-5-9-23)20-21-19(25)16-6-10-24(11-7-16)13-17-12-15(2)22-26-17/h12,16H,3-11,13-14H2,1-2H3
InChIKeyOQTVFTCXYRAXFN-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.57
Rot. Bonds6

About 5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole

5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 70729893) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID70729893
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(Cc2cc(C)no2)CC1
InChIInChI=1S/C19H30N6O/c1-3-25-18(14-23-8-4-5-9-23)20-21-19(25)16-6-10-24(11-7-16)13-17-12-15(2)22-26-17/h12,16H,3-11,13-14H2,1-2H3
InChIKeyOQTVFTCXYRAXFN-UHFFFAOYSA-N
XLogP2.57
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole (CID 70729893) is 5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole is CCn1c(CN2CCCC2)nnc1C1CCN(Cc2cc(C)no2)CC1.
What is the InChIKey of 5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is OQTVFTCXYRAXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-3-25-18(14-23-8-4-5-9-23)20-21-19(25)16-6-10-24(11-7-16)13-17-12-15(2)22-26-17/h12,16H,3-11,13-14H2,1-2H3.
What are the key properties of 5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole?
5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 358.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 70729893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).