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

C20H23N5OS2 — CID 7876981

IUPACN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCCc1ccc(-c2csc(NC(=O)CSc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C20H23N5OS2/c1-2-14-7-9-15(10-8-14)16-12-27-19(21-16)22-18(26)13-28-20-24-23-17-6-4-3-5-11-25(17)20/h7-10,12H,2-6,11,13H2,1H3,(H,21,22,26)
InChIKeyAWQKAXPTJAGUOZ-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.42
Rot. Bonds6

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

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (PubChem CID 7876981) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
PubChem CID7876981
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC NameN-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCCc1ccc(-c2csc(NC(=O)CSc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C20H23N5OS2/c1-2-14-7-9-15(10-8-14)16-12-27-19(21-16)22-18(26)13-28-20-24-23-17-6-4-3-5-11-25(17)20/h7-10,12H,2-6,11,13H2,1H3,(H,21,22,26)
InChIKeyAWQKAXPTJAGUOZ-UHFFFAOYSA-N
XLogP4.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 24591510
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 9272917
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 9465663
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4644165
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7918142
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 31180336
methyl 2-[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
CID 16544084
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112786993
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140717
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41167475
2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2213753
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 41059378

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (CID 7876981) is N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is CCc1ccc(-c2csc(NC(=O)CSc3nnc4n3CCCCC4)n2)cc1.
What is the InChIKey of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The InChIKey is AWQKAXPTJAGUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-2-14-7-9-15(10-8-14)16-12-27-19(21-16)22-18(26)13-28-20-24-23-17-6-4-3-5-11-25(17)20/h7-10,12H,2-6,11,13H2,1H3,(H,21,22,26).
What are the key properties of N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide has a molecular weight of 413.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 7876981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).