2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C18H23N3OS — CID 17405667

IUPAC2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1[nH]c(SC(C)C(=O)N2CCCC2)nc1Cc1ccccc1
InChIInChI=1S/C18H23N3OS/c1-13-16(12-15-8-4-3-5-9-15)20-18(19-13)23-14(2)17(22)21-10-6-7-11-21/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,19,20)
InChIKeyFAYUJVUJWGYIIU-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.41
Rot. Bonds5

About 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 17405667) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID17405667
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1[nH]c(SC(C)C(=O)N2CCCC2)nc1Cc1ccccc1
InChIInChI=1S/C18H23N3OS/c1-13-16(12-15-8-4-3-5-9-15)20-18(19-13)23-14(2)17(22)21-10-6-7-11-21/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,19,20)
InChIKeyFAYUJVUJWGYIIU-UHFFFAOYSA-N
XLogP3.41
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 17405667) is 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is Cc1[nH]c(SC(C)C(=O)N2CCCC2)nc1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is FAYUJVUJWGYIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13-16(12-15-8-4-3-5-9-15)20-18(19-13)23-14(2)17(22)21-10-6-7-11-21/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 329.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 17405667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).