[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

C18H22N2OS — CID 125004668

IUPAC[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1cc(CC[C@H]2CCCN2C(=O)c2ccc(C)s2)ccn1
InChIInChI=1S/C18H22N2OS/c1-13-12-15(9-10-19-13)6-7-16-4-3-11-20(16)18(21)17-8-5-14(2)22-17/h5,8-10,12,16H,3-4,6-7,11H2,1-2H3/t16-/m1/s1
InChIKeyTUCZBPXDOHWMLP-MRXNPFEDSA-N
MW314.45 g/mol
LogP4.00
Rot. Bonds4

About [(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 125004668) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is [(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID125004668
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1cc(CC[C@H]2CCCN2C(=O)c2ccc(C)s2)ccn1
InChIInChI=1S/C18H22N2OS/c1-13-12-15(9-10-19-13)6-7-16-4-3-11-20(16)18(21)17-8-5-14(2)22-17/h5,8-10,12,16H,3-4,6-7,11H2,1-2H3/t16-/m1/s1
InChIKeyTUCZBPXDOHWMLP-MRXNPFEDSA-N
XLogP4.00
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-cyclopropylpyrimidin-5-yl)-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]methanone
CID 125018393
[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 124994050
[2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110103609
6-methyl-4-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidine-1-carbonyl]-1H-pyrimidin-2-one
CID 124949646
N-[4-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]acetamide
CID 124996167
[2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-quinolin-5-ylmethanone
CID 110103671
(5-methylthiophen-2-yl)-[2-(triazol-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 131701990
3-(3-methoxy-1,2-oxazol-5-yl)-1-[2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]propan-1-one
CID 110103668
4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one
CID 124940123
N,N-dimethyl-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidine-1-sulfonamide
CID 110103613
(2-methylpyrrolidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 18711915
2-methyl-4-[2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]ethyl]pyridine
CID 124942258

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 125004668) is [(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1cc(CC[C@H]2CCCN2C(=O)c2ccc(C)s2)ccn1.
What is the InChIKey of [(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is TUCZBPXDOHWMLP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-12-15(9-10-19-13)6-7-16-4-3-11-20(16)18(21)17-8-5-14(2)22-17/h5,8-10,12,16H,3-4,6-7,11H2,1-2H3/t16-/m1/s1.
What are the key properties of [(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 314.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 125004668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).