2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide

C15H25N5O2 — CID 51087787

IUPAC2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide
SMILESNC(=O)CC1CCN(Cn2nc3n(c2=O)CCCCC3)CC1
InChIInChI=1S/C15H25N5O2/c16-13(21)10-12-5-8-18(9-6-12)11-20-15(22)19-7-3-1-2-4-14(19)17-20/h12H,1-11H2,(H2,16,21)
InChIKeyVATSCFRBPTXRIK-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.32
Rot. Bonds4

About 2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide

2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide (PubChem CID 51087787) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide
PubChem CID51087787
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide
SMILESNC(=O)CC1CCN(Cn2nc3n(c2=O)CCCCC3)CC1
InChIInChI=1S/C15H25N5O2/c16-13(21)10-12-5-8-18(9-6-12)11-20-15(22)19-7-3-1-2-4-14(19)17-20/h12H,1-11H2,(H2,16,21)
InChIKeyVATSCFRBPTXRIK-UHFFFAOYSA-N
XLogP0.32
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide (CID 51087787) is 2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide is NC(=O)CC1CCN(Cn2nc3n(c2=O)CCCCC3)CC1.
What is the InChIKey of 2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide?
The InChIKey is VATSCFRBPTXRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c16-13(21)10-12-5-8-18(9-6-12)11-20-15(22)19-7-3-1-2-4-14(19)17-20/h12H,1-11H2,(H2,16,21).
What are the key properties of 2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide?
2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide has a molecular weight of 307.40 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 51087787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).