1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one

C18H24N2O2S2 — CID 100738581

IUPAC1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one
SMILESCOC[C@H]1CCCN(C(=O)C(C)(C)c2csc(-c3cccs3)n2)C1
InChIInChI=1S/C18H24N2O2S2/c1-18(2,15-12-24-16(19-15)14-7-5-9-23-14)17(21)20-8-4-6-13(10-20)11-22-3/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyKEJICHNDMLIQCZ-ZDUSSCGKSA-N
MW364.54 g/mol
LogP4.03
Rot. Bonds5

About 1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one

1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one (PubChem CID 100738581) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one
PubChem CID100738581
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one
SMILESCOC[C@H]1CCCN(C(=O)C(C)(C)c2csc(-c3cccs3)n2)C1
InChIInChI=1S/C18H24N2O2S2/c1-18(2,15-12-24-16(19-15)14-7-5-9-23-14)17(21)20-8-4-6-13(10-20)11-22-3/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyKEJICHNDMLIQCZ-ZDUSSCGKSA-N
XLogP4.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 62357457
methyl 2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propanoate
CID 116890129
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 106586749
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 62372363
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119322528
2-(2-amino-1,3-thiazol-4-yl)-1-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106586801
2-amino-2-cyclopropyl-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 103821153
2-amino-2-ethyl-1-[3-(methoxymethyl)piperidin-1-yl]butan-1-one
CID 106586761
1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
[(3S)-3-hydroxypiperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 107224496
2-[1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 64603163

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one (CID 100738581) is 1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one is COC[C@H]1CCCN(C(=O)C(C)(C)c2csc(-c3cccs3)n2)C1.
What is the InChIKey of 1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one?
The InChIKey is KEJICHNDMLIQCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-18(2,15-12-24-16(19-15)14-7-5-9-23-14)17(21)20-8-4-6-13(10-20)11-22-3/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one?
1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one has a molecular weight of 364.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 100738581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).