2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone

C17H18N4OS2 — CID 2458488

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1ccccc1
InChIInChI=1S/C17H18N4OS2/c1-11-8-14(15(22)10-23-17-20-19-16(18)24-17)12(2)21(11)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H2,18,19)
InChIKeyLEGRJEBRNAXPCZ-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.56
Rot. Bonds6

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 2458488) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID2458488
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1ccccc1
InChIInChI=1S/C17H18N4OS2/c1-11-8-14(15(22)10-23-17-20-19-16(18)24-17)12(2)21(11)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H2,18,19)
InChIKeyLEGRJEBRNAXPCZ-UHFFFAOYSA-N
XLogP3.56
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone
CID 47046507
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2460336
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 2124626
1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3411067
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 593277
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4855866
1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4538867
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2648055
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
CID 56561782
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40682656

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 2458488) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1ccccc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is LEGRJEBRNAXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-11-8-14(15(22)10-23-17-20-19-16(18)24-17)12(2)21(11)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H2,18,19).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 358.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2458488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).