1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one

C17H29N5O3 — CID 50984202

IUPAC1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
SMILESCn1c(CO)nnc1CC1CCN(C(=O)CCN2CCCCO2)CC1
InChIInChI=1S/C17H29N5O3/c1-20-15(18-19-16(20)13-23)12-14-4-8-21(9-5-14)17(24)6-10-22-7-2-3-11-25-22/h14,23H,2-13H2,1H3
InChIKeyMQVCGKKXRVPQHU-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.51
Rot. Bonds6

About 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one

1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one (PubChem CID 50984202) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
PubChem CID50984202
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
SMILESCn1c(CO)nnc1CC1CCN(C(=O)CCN2CCCCO2)CC1
InChIInChI=1S/C17H29N5O3/c1-20-15(18-19-16(20)13-23)12-14-4-8-21(9-5-14)17(24)6-10-22-7-2-3-11-25-22/h14,23H,2-13H2,1H3
InChIKeyMQVCGKKXRVPQHU-UHFFFAOYSA-N
XLogP0.51
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
The IUPAC name of 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one (CID 50984202) is 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
The canonical SMILES for 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one is Cn1c(CO)nnc1CC1CCN(C(=O)CCN2CCCCO2)CC1.
What is the InChIKey of 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
The InChIKey is MQVCGKKXRVPQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-20-15(18-19-16(20)13-23)12-14-4-8-21(9-5-14)17(24)6-10-22-7-2-3-11-25-22/h14,23H,2-13H2,1H3.
What are the key properties of 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one?
1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one has a molecular weight of 351.45 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one is sourced from PubChem (CID 50984202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).