1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone

C13H20N2OS — CID 115088622

IUPAC1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(CC2CCCN2C(C)C)n1
InChIInChI=1S/C13H20N2OS/c1-9(2)15-6-4-5-11(15)7-13-14-12(8-17-13)10(3)16/h8-9,11H,4-7H2,1-3H3
InChIKeyQJBOIOSMZMNQST-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.76
Rot. Bonds4

About 1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone

1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 115088622) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone
PubChem CID115088622
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(CC2CCCN2C(C)C)n1
InChIInChI=1S/C13H20N2OS/c1-9(2)15-6-4-5-11(15)7-13-14-12(8-17-13)10(3)16/h8-9,11H,4-7H2,1-3H3
InChIKeyQJBOIOSMZMNQST-UHFFFAOYSA-N
XLogP2.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanol
CID 115088634
N-methyl-1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanamine
CID 115088688
1-[2-(piperidin-2-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 115088763
2-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-5-yl]ethanol
CID 115090781
1-[2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]ethanone
CID 82515560
1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propan-2-one
CID 164547301
2-(aminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 113267463
2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106020912
N-methyl-1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115090863
1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-oxazol-4-yl]ethanamine
CID 115083115
(1-propan-2-ylpyrrolidin-2-yl)methanamine
CID 2762717
[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl acetate
CID 164547816

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone (CID 115088622) is 1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(CC2CCCN2C(C)C)n1.
What is the InChIKey of 1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is QJBOIOSMZMNQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(2)15-6-4-5-11(15)7-13-14-12(8-17-13)10(3)16/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone?
1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 252.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 115088622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).