2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C23H26N4O2S3 — CID 27268089

IUPAC2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(C)c1ccc(CSc2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)s2)cc1
InChIInChI=1S/C23H26N4O2S3/c1-15(2)17-7-5-16(6-8-17)13-30-22-25-26-23(32-22)31-14-20(28)18-11-19(24-12-18)21(29)27-9-3-4-10-27/h5-8,11-12,15,24H,3-4,9-10,13-14H2,1-2H3
InChIKeyUMRYBULSXGOEFU-UHFFFAOYSA-N
MW486.69 g/mol
LogP5.49
Rot. Bonds9

About 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 27268089) has the molecular formula C23H26N4O2S3 and a molecular weight of 486.69 g/mol. Its IUPAC name is 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID27268089
Molecular FormulaC23H26N4O2S3
Molecular Weight486.69 g/mol
Exact Mass486.12
IUPAC Name2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(C)c1ccc(CSc2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)s2)cc1
InChIInChI=1S/C23H26N4O2S3/c1-15(2)17-7-5-16(6-8-17)13-30-22-25-26-23(32-22)31-14-20(28)18-11-19(24-12-18)21(29)27-9-3-4-10-27/h5-8,11-12,15,24H,3-4,9-10,13-14H2,1-2H3
InChIKeyUMRYBULSXGOEFU-UHFFFAOYSA-N
XLogP5.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 27268089) is 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CC(C)c1ccc(CSc2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)s2)cc1.
What is the InChIKey of 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is UMRYBULSXGOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S3/c1-15(2)17-7-5-16(6-8-17)13-30-22-25-26-23(32-22)31-14-20(28)18-11-19(24-12-18)21(29)27-9-3-4-10-27/h5-8,11-12,15,24H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 486.69 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 27268089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).