3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one

C18H27NOS — CID 86952952

IUPAC3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(C2CCCN2C(=O)CCC2CCCCC2)s1
InChIInChI=1S/C18H27NOS/c1-14-9-11-17(21-14)16-8-5-13-19(16)18(20)12-10-15-6-3-2-4-7-15/h9,11,15-16H,2-8,10,12-13H2,1H3
InChIKeyYNEXNTJZASYMIU-UHFFFAOYSA-N
MW305.49 g/mol
LogP5.08
Rot. Bonds4

About 3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one

3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 86952952) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID86952952
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(C2CCCN2C(=O)CCC2CCCCC2)s1
InChIInChI=1S/C18H27NOS/c1-14-9-11-17(21-14)16-8-5-13-19(16)18(20)12-10-15-6-3-2-4-7-15/h9,11,15-16H,2-8,10,12-13H2,1H3
InChIKeyYNEXNTJZASYMIU-UHFFFAOYSA-N
XLogP5.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 111538762
ethyl 2-[[(2R)-2-(5-methylthiophen-2-yl)azepane-1-carbonyl]amino]acetate
CID 92503186
4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
CID 86952883
2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 86952955
1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 95928288
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
5-(3-methylphenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 86952981
(4-methylphenyl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952989
N-[[6-[1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 110095780
2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
CID 22586847
cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 99698574

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one (CID 86952952) is 3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one is Cc1ccc(C2CCCN2C(=O)CCC2CCCCC2)s1.
What is the InChIKey of 3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is YNEXNTJZASYMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-14-9-11-17(21-14)16-8-5-13-19(16)18(20)12-10-15-6-3-2-4-7-15/h9,11,15-16H,2-8,10,12-13H2,1H3.
What are the key properties of 3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one?
3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 305.49 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 86952952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).