2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C26H27N5O2S — CID 16592277

IUPAC2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCCOc1ccccc1-c1nc(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cs1
InChIInChI=1S/C26H27N5O2S/c1-2-33-22-9-6-5-8-21(22)26-28-20(17-34-26)16-24(32)27-19-13-11-18(12-14-19)25-30-29-23-10-4-3-7-15-31(23)25/h5-6,8-9,11-14,17H,2-4,7,10,15-16H2,1H3,(H,27,32)
InChIKeyDXLPCAINAWMMQU-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.37
Rot. Bonds7

About 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 16592277) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID16592277
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESCCOc1ccccc1-c1nc(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cs1
InChIInChI=1S/C26H27N5O2S/c1-2-33-22-9-6-5-8-21(22)26-28-20(17-34-26)16-24(32)27-19-13-11-18(12-14-19)25-30-29-23-10-4-3-7-15-31(23)25/h5-6,8-9,11-14,17H,2-4,7,10,15-16H2,1H3,(H,27,32)
InChIKeyDXLPCAINAWMMQU-UHFFFAOYSA-N
XLogP5.37
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide with MolForge

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Related Compounds

2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 16590997
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 16591401
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 16595528
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 16593803
N-[4-[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 24644210
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]acetamide
CID 55810984
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 16601162
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55554993
(3R)-1-(2-ethoxyphenyl)-5-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 25433301
2-(4-bromophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 4810917
2-(2-cyanophenoxy)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2426912

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 16592277) is 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is CCOc1ccccc1-c1nc(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cs1.
What is the InChIKey of 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is DXLPCAINAWMMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-2-33-22-9-6-5-8-21(22)26-28-20(17-34-26)16-24(32)27-19-13-11-18(12-14-19)25-30-29-23-10-4-3-7-15-31(23)25/h5-6,8-9,11-14,17H,2-4,7,10,15-16H2,1H3,(H,27,32).
What are the key properties of 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 473.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 16592277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).