[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone

C15H23N3OS — CID 136559553

IUPAC[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone
SMILESCc1nc(C2CCCN2C(=O)C2CCCSC2)[nH]c1C
InChIInChI=1S/C15H23N3OS/c1-10-11(2)17-14(16-10)13-6-3-7-18(13)15(19)12-5-4-8-20-9-12/h12-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyZJARNASJJXEGDM-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.83
Rot. Bonds2

About [2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone

[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone (PubChem CID 136559553) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is [2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone.

Molecular Properties

Compound Name[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone
PubChem CID136559553
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone
SMILESCc1nc(C2CCCN2C(=O)C2CCCSC2)[nH]c1C
InChIInChI=1S/C15H23N3OS/c1-10-11(2)17-14(16-10)13-6-3-7-18(13)15(19)12-5-4-8-20-9-12/h12-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyZJARNASJJXEGDM-UHFFFAOYSA-N
XLogP2.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone?
The IUPAC name of [2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone (CID 136559553) is [2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone.
What is the SMILES notation for [2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone?
The canonical SMILES for [2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone is Cc1nc(C2CCCN2C(=O)C2CCCSC2)[nH]c1C.
What is the InChIKey of [2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone?
The InChIKey is ZJARNASJJXEGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-10-11(2)17-14(16-10)13-6-3-7-18(13)15(19)12-5-4-8-20-9-12/h12-13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of [2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone?
[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone has a molecular weight of 293.44 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone is sourced from PubChem (CID 136559553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).