2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide

C15H20N4O2S — CID 164642283

IUPAC2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(C[C@H]1CCc2n[nH]c(=O)n2CC1)NCCc1cccs1
InChIInChI=1S/C15H20N4O2S/c20-14(16-7-5-12-2-1-9-22-12)10-11-3-4-13-17-18-15(21)19(13)8-6-11/h1-2,9,11H,3-8,10H2,(H,16,20)(H,18,21)/t11-/m0/s1
InChIKeyATZFROMDBYPYNF-NSHDSACASA-N
MW320.42 g/mol
LogP1.33
Rot. Bonds5

About 2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 164642283) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID164642283
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(C[C@H]1CCc2n[nH]c(=O)n2CC1)NCCc1cccs1
InChIInChI=1S/C15H20N4O2S/c20-14(16-7-5-12-2-1-9-22-12)10-11-3-4-13-17-18-15(21)19(13)8-6-11/h1-2,9,11H,3-8,10H2,(H,16,20)(H,18,21)/t11-/m0/s1
InChIKeyATZFROMDBYPYNF-NSHDSACASA-N
XLogP1.33
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 164642283) is 2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide is O=C(C[C@H]1CCc2n[nH]c(=O)n2CC1)NCCc1cccs1.
What is the InChIKey of 2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is ATZFROMDBYPYNF-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4O2S/c20-14(16-7-5-12-2-1-9-22-12)10-11-3-4-13-17-18-15(21)19(13)8-6-11/h1-2,9,11H,3-8,10H2,(H,16,20)(H,18,21)/t11-/m0/s1.
What are the key properties of 2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 320.42 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 164642283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).