N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H26N4OS2 — CID 2581525

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(Nc2nnc(SCC(=O)NCCC3=CCCCC3)s2)cc1
InChIInChI=1S/C20H26N4OS2/c1-2-15-8-10-17(11-9-15)22-19-23-24-20(27-19)26-14-18(25)21-13-12-16-6-4-3-5-7-16/h6,8-11H,2-5,7,12-14H2,1H3,(H,21,25)(H,22,23)
InChIKeyJCRUZLHZRAKNEO-UHFFFAOYSA-N
MW402.59 g/mol
LogP4.94
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2581525) has the molecular formula C20H26N4OS2 and a molecular weight of 402.59 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2581525
Molecular FormulaC20H26N4OS2
Molecular Weight402.59 g/mol
Exact Mass402.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(Nc2nnc(SCC(=O)NCCC3=CCCCC3)s2)cc1
InChIInChI=1S/C20H26N4OS2/c1-2-15-8-10-17(11-9-15)22-19-23-24-20(27-19)26-14-18(25)21-13-12-16-6-4-3-5-7-16/h6,8-11H,2-5,7,12-14H2,1H3,(H,21,25)(H,22,23)
InChIKeyJCRUZLHZRAKNEO-UHFFFAOYSA-N
XLogP4.94
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2708769
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7754265
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891103
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2459268
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863608
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7999568
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4534328
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 895541
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2581879
N-butyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2617357
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2584637

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2581525) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCc1ccc(Nc2nnc(SCC(=O)NCCC3=CCCCC3)s2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is JCRUZLHZRAKNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS2/c1-2-15-8-10-17(11-9-15)22-19-23-24-20(27-19)26-14-18(25)21-13-12-16-6-4-3-5-7-16/h6,8-11H,2-5,7,12-14H2,1H3,(H,21,25)(H,22,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 402.59 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2581525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).