N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide

C16H20N4O2S2 — CID 8521426

IUPACN-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2nnc3n2CCCCC3)s1
InChIInChI=1S/C16H20N4O2S2/c1-11(21)17-9-12-6-7-14(24-12)13(22)10-23-16-19-18-15-5-3-2-4-8-20(15)16/h6-7H,2-5,8-10H2,1H3,(H,17,21)
InChIKeyVVEOMRYMRTZXMU-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.68
Rot. Bonds6

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

N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide (PubChem CID 8521426) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide
PubChem CID8521426
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC NameN-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)CSc2nnc3n2CCCCC3)s1
InChIInChI=1S/C16H20N4O2S2/c1-11(21)17-9-12-6-7-14(24-12)13(22)10-23-16-19-18-15-5-3-2-4-8-20(15)16/h6-7H,2-5,8-10H2,1H3,(H,17,21)
InChIKeyVVEOMRYMRTZXMU-UHFFFAOYSA-N
XLogP2.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide
CID 9028793
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876866
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
N-(2,6-dimethylphenyl)-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
CID 7877563
N-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428
N-(3-methylbutyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876908
N-[[5-[2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide
CID 47024740
1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876932
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876748
N-[[5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]methyl]acetamide
CID 8011296
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 4803989
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877553

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide (CID 8521426) is N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)CSc2nnc3n2CCCCC3)s1.
What is the InChIKey of N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide?
The InChIKey is VVEOMRYMRTZXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-11(21)17-9-12-6-7-14(24-12)13(22)10-23-16-19-18-15-5-3-2-4-8-20(15)16/h6-7H,2-5,8-10H2,1H3,(H,17,21).
What are the key properties of N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide?
N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 364.50 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 8521426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).