1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

C20H20N4O2S — CID 17423595

IUPAC1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3nc4ccccc4n3C)c2C)no1
InChIInChI=1S/C20H20N4O2S/c1-12-9-15(14(3)24(12)19-10-13(2)26-22-19)18(25)11-27-20-21-16-7-5-6-8-17(16)23(20)4/h5-10H,11H2,1-4H3
InChIKeyNMRNLEYRGSIEIG-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.25
Rot. Bonds5

About 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 17423595) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
PubChem CID17423595
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3nc4ccccc4n3C)c2C)no1
InChIInChI=1S/C20H20N4O2S/c1-12-9-15(14(3)24(12)19-10-13(2)26-22-19)18(25)11-27-20-21-16-7-5-6-8-17(16)23(20)4/h5-10H,11H2,1-4H3
InChIKeyNMRNLEYRGSIEIG-UHFFFAOYSA-N
XLogP4.25
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2457897
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145864
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 3655188
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 2472039
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
CID 30799020
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 2672240
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8988266
3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 17484896
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7418327
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55517683
2-(1-cyclopropylimidazol-2-yl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 17446602
ethyl 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 51072841

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (CID 17423595) is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is Cc1cc(-n2c(C)cc(C(=O)CSc3nc4ccccc4n3C)c2C)no1.
What is the InChIKey of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is NMRNLEYRGSIEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-12-9-15(14(3)24(12)19-10-13(2)26-22-19)18(25)11-27-20-21-16-7-5-6-8-17(16)23(20)4/h5-10H,11H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 380.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 17423595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).