1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C17H25NO2S — CID 72888762

IUPAC1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCC(CO)(CC2CC2)C1
InChIInChI=1S/C17H25NO2S/c19-13-17(11-14-4-5-14)8-2-9-18(12-17)16(20)7-6-15-3-1-10-21-15/h1,3,10,14,19H,2,4-9,11-13H2
InChIKeyBSNLLKPWEDAPSY-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.08
Rot. Bonds6

About 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 72888762) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID72888762
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCC(CO)(CC2CC2)C1
InChIInChI=1S/C17H25NO2S/c19-13-17(11-14-4-5-14)8-2-9-18(12-17)16(20)7-6-15-3-1-10-21-15/h1,3,10,14,19H,2,4-9,11-13H2
InChIKeyBSNLLKPWEDAPSY-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[4-(2-thienyl)butanoyl]-4-piperidinol
CID 72879782
(1R*,3S*)-3-(2-hydroxyethoxy)-7-[4-(2-thienyl)butanoyl]-7-azaspiro[3.5]nonan-1-ol
CID 72891916
1-[2-(Cyclopropylmethyl)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone
CID 86771533
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-thiophen-2-ylcyclohexane-1-carboxamide
CID 49756198
N-[3-hydroxy-2-(2-thienylmethyl)propyl]-4-methylpiperidine-4-carboxamide
CID 72873831
(1R*,3S*)-7-[3-(2-thienyl)propanoyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72924164
2-(4-Fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110311422
[2-(5-Methylthiophen-2-yl)cyclopropyl]-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 112329208
1-(4-fluorophenyl)-N-(5-hydroxy-3-(thiophen-3-yl)pentyl)cyclopropanecarboxamide
CID 122160814
1-(4-fluorophenyl)-N-[(3S)-5-hydroxy-3-thiophen-3-ylpentyl]cyclopropane-1-carboxamide
CID 129524500
1-(4-fluorophenyl)-N-[(3R)-5-hydroxy-3-thiophen-3-ylpentyl]cyclopropane-1-carboxamide
CID 129524501
(3S*,4R*)-1-(cyclohex-1-en-1-ylacetyl)-4-(3-methyl-2-thienyl)piperidin-3-ol
CID 50951376

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 72888762) is 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCCC(CO)(CC2CC2)C1.
What is the InChIKey of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is BSNLLKPWEDAPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c19-13-17(11-14-4-5-14)8-2-9-18(12-17)16(20)7-6-15-3-1-10-21-15/h1,3,10,14,19H,2,4-9,11-13H2.
What are the key properties of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 307.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 72888762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).