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

C16H25N5O3 — CID 60516895

IUPAC6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide
SMILESCC1CCC(C(N)=O)CN1C(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C16H25N5O3/c1-11-6-7-12(15(17)23)9-20(11)14(22)10-21-16(24)19-8-4-2-3-5-13(19)18-21/h11-12H,2-10H2,1H3,(H2,17,23)
InChIKeyVOKLNAIZLAMOSK-UHFFFAOYSA-N
MW335.41 g/mol
LogP-0.12
Rot. Bonds3

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

6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide (PubChem CID 60516895) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide
PubChem CID60516895
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide
SMILESCC1CCC(C(N)=O)CN1C(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C16H25N5O3/c1-11-6-7-12(15(17)23)9-20(11)14(22)10-21-16(24)19-8-4-2-3-5-13(19)18-21/h11-12H,2-10H2,1H3,(H2,17,23)
InChIKeyVOKLNAIZLAMOSK-UHFFFAOYSA-N
XLogP-0.12
TPSA103.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide?
The IUPAC name of 6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide (CID 60516895) is 6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for 6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for 6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide is CC1CCC(C(N)=O)CN1C(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of 6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide?
The InChIKey is VOKLNAIZLAMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-11-6-7-12(15(17)23)9-20(11)14(22)10-21-16(24)19-8-4-2-3-5-13(19)18-21/h11-12H,2-10H2,1H3,(H2,17,23).
What are the key properties of 6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide?
6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide has a molecular weight of 335.41 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 60516895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).