N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide

C21H22N4O2S3 — CID 2525782

IUPACN-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C21H22N4O2S3/c1-3-15-9-7-8-12-17(15)22-18(26)13-24(2)19(27)14-29-20-23-25(21(28)30-20)16-10-5-4-6-11-16/h4-12H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyCBXBEWYXYDZXIK-UHFFFAOYSA-N
MW458.63 g/mol
LogP4.41
Rot. Bonds8

About N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide

N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 2525782) has the molecular formula C21H22N4O2S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID2525782
Molecular FormulaC21H22N4O2S3
Molecular Weight458.63 g/mol
Exact Mass458.09
IUPAC NameN-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C21H22N4O2S3/c1-3-15-9-7-8-12-17(15)22-18(26)13-24(2)19(27)14-29-20-23-25(21(28)30-20)16-10-5-4-6-11-16/h4-12H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyCBXBEWYXYDZXIK-UHFFFAOYSA-N
XLogP4.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994475
N-naphthalen-1-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5234171
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27955221
2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2676389
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 9428602
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2536523
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994176
N-(2-ethylphenyl)-2-[methyl-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 2545703
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-phenyltriazole-4-carboxamide
CID 51175226
N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994431
N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2481446
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide (CID 2525782) is N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide is CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is CBXBEWYXYDZXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S3/c1-3-15-9-7-8-12-17(15)22-18(26)13-24(2)19(27)14-29-20-23-25(21(28)30-20)16-10-5-4-6-11-16/h4-12H,3,13-14H2,1-2H3,(H,22,26).
What are the key properties of N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide?
N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 458.63 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[methyl-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 2525782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).