2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C19H25N5O2S2 — CID 2108067

IUPAC2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)NCCCN2CCCC2=O)s1
InChIInChI=1S/C19H25N5O2S2/c1-13-6-3-7-14(2)17(13)21-18-22-23-19(28-18)27-12-15(25)20-9-5-11-24-10-4-8-16(24)26/h3,6-7H,4-5,8-12H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyPXSZSGWQRUABOZ-UHFFFAOYSA-N
MW419.58 g/mol
LogP3.12
Rot. Bonds9

About 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 2108067) has the molecular formula C19H25N5O2S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
PubChem CID2108067
Molecular FormulaC19H25N5O2S2
Molecular Weight419.58 g/mol
Exact Mass419.14
IUPAC Name2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)NCCCN2CCCC2=O)s1
InChIInChI=1S/C19H25N5O2S2/c1-13-6-3-7-14(2)17(13)21-18-22-23-19(28-18)27-12-15(25)20-9-5-11-24-10-4-8-16(24)26/h3,6-7H,4-5,8-12H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyPXSZSGWQRUABOZ-UHFFFAOYSA-N
XLogP3.12
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 3418404
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide
CID 2080898
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2438178
2-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2581900
N-{5-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-[1,3,4]thiadiazol-2-yl}-isobutyramide
CID 3220444
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 3248736
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4317885
N-(2-((2-Ethylphenyl)amino)-2-oxoethyl)-N-methyl-2-((5-(m-tolylamino)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 15945270
N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16248811
N-{5-[(carbamoylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24892042
N-cyclopropyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2105295
N-cyclopropyl-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4795270

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 2108067) is 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is Cc1cccc(C)c1Nc1nnc(SCC(=O)NCCCN2CCCC2=O)s1.
What is the InChIKey of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The InChIKey is PXSZSGWQRUABOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S2/c1-13-6-3-7-14(2)17(13)21-18-22-23-19(28-18)27-12-15(25)20-9-5-11-24-10-4-8-16(24)26/h3,6-7H,4-5,8-12H2,1-2H3,(H,20,25)(H,21,22).
What are the key properties of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 419.58 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 2108067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).