1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C16H21N3O2S — CID 110656692

IUPAC1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2cc(C)n(C3CCCC3)c2C)o1
InChIInChI=1S/C16H21N3O2S/c1-10-8-14(11(2)19(10)13-6-4-5-7-13)15(20)9-22-16-18-17-12(3)21-16/h8,13H,4-7,9H2,1-3H3
InChIKeyXKWIIOTYSGCUFV-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.89
Rot. Bonds5

About 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 110656692) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID110656692
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2cc(C)n(C3CCCC3)c2C)o1
InChIInChI=1S/C16H21N3O2S/c1-10-8-14(11(2)19(10)13-6-4-5-7-13)15(20)9-22-16-18-17-12(3)21-16/h8,13H,4-7,9H2,1-3H3
InChIKeyXKWIIOTYSGCUFV-UHFFFAOYSA-N
XLogP3.89
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 17437501
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 110656740
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 110656705
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 110656646
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 7957401
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
CID 7600448
1-cyclohexyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 115576325
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 9267725
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 52889085
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 7665354
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 110656692) is 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2cc(C)n(C3CCCC3)c2C)o1.
What is the InChIKey of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is XKWIIOTYSGCUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-8-14(11(2)19(10)13-6-4-5-7-13)15(20)9-22-16-18-17-12(3)21-16/h8,13H,4-7,9H2,1-3H3.
What are the key properties of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 319.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 110656692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).