N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H29N5O2S — CID 7727152

IUPACN-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C21H29N5O2S/c1-4-26-18(13-25-11-7-5-6-8-20(25)28)23-24-21(26)29-14-19(27)22-17-12-15(2)9-10-16(17)3/h9-10,12H,4-8,11,13-14H2,1-3H3,(H,22,27)
InChIKeyBIVNJDNYSLGDQJ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.55
Rot. Bonds7

About N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7727152) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7727152
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C21H29N5O2S/c1-4-26-18(13-25-11-7-5-6-8-20(25)28)23-24-21(26)29-14-19(27)22-17-12-15(2)9-10-16(17)3/h9-10,12H,4-8,11,13-14H2,1-3H3,(H,22,27)
InChIKeyBIVNJDNYSLGDQJ-UHFFFAOYSA-N
XLogP3.55
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7727166
N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 25239072
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363448
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17303230
2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 21371413
N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1130283
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 19634610
2-[4-ethyl-5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126335301
2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 126363361
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302872
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126356162
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2994135

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7727152) is N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BIVNJDNYSLGDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-4-26-18(13-25-11-7-5-6-8-20(25)28)23-24-21(26)29-14-19(27)22-17-12-15(2)9-10-16(17)3/h9-10,12H,4-8,11,13-14H2,1-3H3,(H,22,27).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7727152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).