(5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

C13H21N5O2 — CID 164640172

IUPAC(5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
SMILESCC(C)c1nnc2n1[C@H](C(=O)NCC(N)=O)CCCC2
InChIInChI=1S/C13H21N5O2/c1-8(2)12-17-16-11-6-4-3-5-9(18(11)12)13(20)15-7-10(14)19/h8-9H,3-7H2,1-2H3,(H2,14,19)(H,15,20)/t9-/m0/s1
InChIKeyGXGBVKQMDWRCEH-VIFPVBQESA-N
MW279.34 g/mol
LogP0.27
Rot. Bonds4

About (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

(5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide (PubChem CID 164640172) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
PubChem CID164640172
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
SMILESCC(C)c1nnc2n1[C@H](C(=O)NCC(N)=O)CCCC2
InChIInChI=1S/C13H21N5O2/c1-8(2)12-17-16-11-6-4-3-5-9(18(11)12)13(20)15-7-10(14)19/h8-9H,3-7H2,1-2H3,(H2,14,19)(H,15,20)/t9-/m0/s1
InChIKeyGXGBVKQMDWRCEH-VIFPVBQESA-N
XLogP0.27
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The IUPAC name of (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide (CID 164640172) is (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide.
What is the SMILES notation for (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The canonical SMILES for (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide is CC(C)c1nnc2n1[C@H](C(=O)NCC(N)=O)CCCC2.
What is the InChIKey of (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The InChIKey is GXGBVKQMDWRCEH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N5O2/c1-8(2)12-17-16-11-6-4-3-5-9(18(11)12)13(20)15-7-10(14)19/h8-9H,3-7H2,1-2H3,(H2,14,19)(H,15,20)/t9-/m0/s1.
What are the key properties of (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
(5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide is sourced from PubChem (CID 164640172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).