N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C15H20N4O2S2 — CID 110656658

IUPACN-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)c2cc(C)n(C(C)C)c2C)s1
InChIInChI=1S/C15H20N4O2S2/c1-8(2)19-9(3)6-12(10(19)4)13(21)7-22-15-18-17-14(23-15)16-11(5)20/h6,8H,7H2,1-5H3,(H,16,17,20)
InChIKeyVWOCSSJUFPSTNT-UHFFFAOYSA-N
MW352.49 g/mol
LogP3.47
Rot. Bonds6

About N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 110656658) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID110656658
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC NameN-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)c2cc(C)n(C(C)C)c2C)s1
InChIInChI=1S/C15H20N4O2S2/c1-8(2)19-9(3)6-12(10(19)4)13(21)7-22-15-18-17-14(23-15)16-11(5)20/h6,8H,7H2,1-5H3,(H,16,17,20)
InChIKeyVWOCSSJUFPSTNT-UHFFFAOYSA-N
XLogP3.47
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 53.47
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-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110656679
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2090514
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40682656
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2648055
N-[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 42805654
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
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-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8675543
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27789058

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 110656658) is N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(SCC(=O)c2cc(C)n(C(C)C)c2C)s1.
What is the InChIKey of N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VWOCSSJUFPSTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-8(2)19-9(3)6-12(10(19)4)13(21)7-22-15-18-17-14(23-15)16-11(5)20/h6,8H,7H2,1-5H3,(H,16,17,20).
What are the key properties of N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 352.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 110656658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).