N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide

C21H29N5O2S — CID 25239072

IUPACN-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C21H29N5O2S/c1-4-26-18(13-19(27)22-17-12-15(2)8-9-16(17)3)23-24-21(26)29-14-20(28)25-10-6-5-7-11-25/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,27)
InChIKeyMQMNTXOPEBMMNT-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.20
Rot. Bonds7

About N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide

N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 25239072) 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-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
PubChem CID25239072
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)N1CCCCC1
InChIInChI=1S/C21H29N5O2S/c1-4-26-18(13-19(27)22-17-12-15(2)8-9-16(17)3)23-24-21(26)29-14-20(28)25-10-6-5-7-11-25/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,27)
InChIKeyMQMNTXOPEBMMNT-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7727152
2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945367
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-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17303230
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363448
1-(azepan-1-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23407474
2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 649346
2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 21371413
N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 5186877
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 19634610
N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1130283
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 647820

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide (CID 25239072) is N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide is CCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)N1CCCCC1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is MQMNTXOPEBMMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-4-26-18(13-19(27)22-17-12-15(2)8-9-16(17)3)23-24-21(26)29-14-20(28)25-10-6-5-7-11-25/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,27).
What are the key properties of N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide?
N-(2,5-dimethylphenyl)-2-[4-ethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.20, 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-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 25239072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).