N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide

C16H27N5O3 — CID 90652202

IUPACN-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide
SMILESCCCC(NC(C)=O)C(=O)N1CCC(c2nnc(CO)n2C)CC1
InChIInChI=1S/C16H27N5O3/c1-4-5-13(17-11(2)23)16(24)21-8-6-12(7-9-21)15-19-18-14(10-22)20(15)3/h12-13,22H,4-10H2,1-3H3,(H,17,23)
InChIKeyAMANANJIWMTMLS-UHFFFAOYSA-N
MW337.42 g/mol
LogP0.32
Rot. Bonds6

About N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide

N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide (PubChem CID 90652202) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide
PubChem CID90652202
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC NameN-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide
SMILESCCCC(NC(C)=O)C(=O)N1CCC(c2nnc(CO)n2C)CC1
InChIInChI=1S/C16H27N5O3/c1-4-5-13(17-11(2)23)16(24)21-8-6-12(7-9-21)15-19-18-14(10-22)20(15)3/h12-13,22H,4-10H2,1-3H3,(H,17,23)
InChIKeyAMANANJIWMTMLS-UHFFFAOYSA-N
XLogP0.32
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide (CID 90652202) is N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide is CCCC(NC(C)=O)C(=O)N1CCC(c2nnc(CO)n2C)CC1.
What is the InChIKey of N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide?
The InChIKey is AMANANJIWMTMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-4-5-13(17-11(2)23)16(24)21-8-6-12(7-9-21)15-19-18-14(10-22)20(15)3/h12-13,22H,4-10H2,1-3H3,(H,17,23).
What are the key properties of N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide?
N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide has a molecular weight of 337.42 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 90652202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).