N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C16H22N4O2S2 — CID 110656679

IUPACN-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)c2cc(C)n(C(C)(C)C)c2C)s1
InChIInChI=1S/C16H22N4O2S2/c1-9-7-12(10(2)20(9)16(4,5)6)13(22)8-23-15-19-18-14(24-15)17-11(3)21/h7H,8H2,1-6H3,(H,17,18,21)
InChIKeyXMAVJGWQEHNFQJ-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.64
Rot. Bonds5

About N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 110656679) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID110656679
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC NameN-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)c2cc(C)n(C(C)(C)C)c2C)s1
InChIInChI=1S/C16H22N4O2S2/c1-9-7-12(10(2)20(9)16(4,5)6)13(22)8-23-15-19-18-14(24-15)17-11(3)21/h7H,8H2,1-6H3,(H,17,18,21)
InChIKeyXMAVJGWQEHNFQJ-UHFFFAOYSA-N
XLogP3.64
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110656658
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40682656
N-[5-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110659049
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2648055
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965216
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8910760
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl-dimethylazanium
CID 2481040
N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18578443
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4819848
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8675543

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 110656679) is N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(SCC(=O)c2cc(C)n(C(C)(C)C)c2C)s1.
What is the InChIKey of N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XMAVJGWQEHNFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-9-7-12(10(2)20(9)16(4,5)6)13(22)8-23-15-19-18-14(24-15)17-11(3)21/h7H,8H2,1-6H3,(H,17,18,21).
What are the key properties of N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 366.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 110656679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).