1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C20H24N4O3S2 — CID 34357490

IUPAC1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1nc(C)c(-c2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)o2)s1
InChIInChI=1S/C20H24N4O3S2/c1-11-8-16(13(3)24(11)9-15-6-5-7-26-15)17(25)10-28-20-23-22-19(27-20)18-12(2)21-14(4)29-18/h8,15H,5-7,9-10H2,1-4H3/t15-/m0/s1
InChIKeyPWJXSRJHUDPETF-HNNXBMFYSA-N
MW432.57 g/mol
LogP4.38
Rot. Bonds7

About 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 34357490) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID34357490
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1nc(C)c(-c2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)o2)s1
InChIInChI=1S/C20H24N4O3S2/c1-11-8-16(13(3)24(11)9-15-6-5-7-26-15)17(25)10-28-20-23-22-19(27-20)18-12(2)21-14(4)29-18/h8,15H,5-7,9-10H2,1-4H3/t15-/m0/s1
InChIKeyPWJXSRJHUDPETF-HNNXBMFYSA-N
XLogP4.38
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43029359
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4812107
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4880915
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 25351556
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 136772430
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 5224792
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 2653821
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8723164
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2082264
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone
CID 2418061
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 9207975

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 34357490) is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1nc(C)c(-c2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)o2)s1.
What is the InChIKey of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is PWJXSRJHUDPETF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-11-8-16(13(3)24(11)9-15-6-5-7-26-15)17(25)10-28-20-23-22-19(27-20)18-12(2)21-14(4)29-18/h8,15H,5-7,9-10H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 432.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 34357490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).