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

C26H27N5O2S — CID 46408487

IUPAC2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)s2)cc1
InChIInChI=1S/C26H27N5O2S/c1-3-33-21-14-10-19(11-15-21)26-27-17(2)23(34-26)25(32)28-20-12-8-18(9-13-20)24-30-29-22-7-5-4-6-16-31(22)24/h8-15H,3-7,16H2,1-2H3,(H,28,32)
InChIKeyILSXRNRNDKNJRK-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.75
Rot. Bonds6

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

2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 46408487) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID46408487
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)s2)cc1
InChIInChI=1S/C26H27N5O2S/c1-3-33-21-14-10-19(11-15-21)26-27-17(2)23(34-26)25(32)28-20-12-8-18(9-13-20)24-30-29-22-7-5-4-6-16-31(22)24/h8-15H,3-7,16H2,1-2H3,(H,28,32)
InChIKeyILSXRNRNDKNJRK-UHFFFAOYSA-N
XLogP5.75
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(4-methoxyphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
CID 7566183
2-(4-ethoxyphenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 68629951
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55870834
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
3-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2669753
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide
CID 17453593
2-(4-ethoxyphenyl)-4-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 55723032
N-(4-bromophenyl)-2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889127
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
2-(4-ethoxyphenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55609741
2-(4-ethoxyphenyl)-4-methyl-N-quinolin-3-yl-1,3-thiazole-5-carboxamide
CID 39117598

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide (CID 46408487) is 2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide is CCOc1ccc(-c2nc(C)c(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)s2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ILSXRNRNDKNJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-3-33-21-14-10-19(11-15-21)26-27-17(2)23(34-26)25(32)28-20-12-8-18(9-13-20)24-30-29-22-7-5-4-6-16-31(22)24/h8-15H,3-7,16H2,1-2H3,(H,28,32).
What are the key properties of 2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide?
2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46408487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).