1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C18H19FN4OS2 — CID 27789058

IUPAC1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCNc1nnc(SCC(=O)c2cc(C)n(-c3ccc(C)c(F)c3)c2C)s1
InChIInChI=1S/C18H19FN4OS2/c1-10-5-6-13(8-15(10)19)23-11(2)7-14(12(23)3)16(24)9-25-18-22-21-17(20-4)26-18/h5-8H,9H2,1-4H3,(H,20,21)
InChIKeyMCUKMNXUQFVLAO-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.41
Rot. Bonds6

About 1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 27789058) has the molecular formula C18H19FN4OS2 and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID27789058
Molecular FormulaC18H19FN4OS2
Molecular Weight390.51 g/mol
Exact Mass390.10
IUPAC Name1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCNc1nnc(SCC(=O)c2cc(C)n(-c3ccc(C)c(F)c3)c2C)s1
InChIInChI=1S/C18H19FN4OS2/c1-10-5-6-13(8-15(10)19)23-11(2)7-14(12(23)3)16(24)9-25-18-22-21-17(20-4)26-18/h5-8H,9H2,1-4H3,(H,20,21)
InChIKeyMCUKMNXUQFVLAO-UHFFFAOYSA-N
XLogP4.41
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 31190780
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27790135
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4655885
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3563699
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7820285
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18207575
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2114963
methyl 4-[3-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 27789974
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2469737
N-(5-fluoro-2-methylphenyl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18199596
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2648055
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 1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 27789058) is 1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CNc1nnc(SCC(=O)c2cc(C)n(-c3ccc(C)c(F)c3)c2C)s1.
What is the InChIKey of 1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is MCUKMNXUQFVLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS2/c1-10-5-6-13(8-15(10)19)23-11(2)7-14(12(23)3)16(24)9-25-18-22-21-17(20-4)26-18/h5-8H,9H2,1-4H3,(H,20,21).
What are the key properties of 1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 390.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 27789058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).