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

C19H25N5O2S — CID 7877563

IUPACN-(2,6-dimethylphenyl)-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C19H25N5O2S/c1-13-7-6-8-14(2)18(13)21-16(25)11-20-17(26)12-27-19-23-22-15-9-4-3-5-10-24(15)19/h6-8H,3-5,9-12H2,1-2H3,(H,20,26)(H,21,25)
InChIKeyAWWACPZOHJGQBQ-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.47
Rot. Bonds6

About 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

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 (PubChem CID 7877563) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
PubChem CID7877563
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC NameN-(2,6-dimethylphenyl)-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C19H25N5O2S/c1-13-7-6-8-14(2)18(13)21-16(25)11-20-17(26)12-27-19-23-22-15-9-4-3-5-10-24(15)19/h6-8H,3-5,9-12H2,1-2H3,(H,20,26)(H,21,25)
InChIKeyAWWACPZOHJGQBQ-UHFFFAOYSA-N
XLogP2.47
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate
CID 7877288
N-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428
N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 9437334
N-(5-chloro-2-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877380
N-(3-methylbutyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876908
2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 27763489
2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7876556
N-[[(2S)-oxolan-2-yl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877477
2-[[2-(azepan-1-yl)acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8895869
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877636
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1NC(=O)CNC(=O)CSc1nnc2n1CCCCC2.
What is the InChIKey of 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?
The InChIKey is AWWACPZOHJGQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-13-7-6-8-14(2)18(13)21-16(25)11-20-17(26)12-27-19-23-22-15-9-4-3-5-10-24(15)19/h6-8H,3-5,9-12H2,1-2H3,(H,20,26)(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 387.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7877563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).