[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

C16H24N2O2S — CID 97151644

IUPAC[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESC=CC[C@@]1(CO)CCCN(C(=O)c2csc(CCC)n2)C1
InChIInChI=1S/C16H24N2O2S/c1-3-6-14-17-13(10-21-14)15(20)18-9-5-8-16(11-18,12-19)7-4-2/h4,10,19H,2-3,5-9,11-12H2,1H3/t16-/m1/s1
InChIKeyJHGXNENWQICPRA-MRXNPFEDSA-N
MW308.45 g/mol
LogP2.89
Rot. Bonds6

About [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (PubChem CID 97151644) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
PubChem CID97151644
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESC=CC[C@@]1(CO)CCCN(C(=O)c2csc(CCC)n2)C1
InChIInChI=1S/C16H24N2O2S/c1-3-6-14-17-13(10-21-14)15(20)18-9-5-8-16(11-18,12-19)7-4-2/h4,10,19H,2-3,5-9,11-12H2,1H3/t16-/m1/s1
InChIKeyJHGXNENWQICPRA-MRXNPFEDSA-N
XLogP2.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 72908400
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid
CID 66389170
3-methyl-7-(2-propyl-1,3-thiazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56886086
(4aS,8aS)-1-methyl-7-(2-propyl-1,3-thiazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135104882
(5-chloro-3-pyridinyl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 97152590
[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 97139764
(3-methoxypiperidin-1-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72865941
(1-ethylpiperidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 97148086
6-[3-(hydroxymethyl)-3-prop-2-enylpiperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 72858085
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 66389558
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 66379843
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4,4-diethylpiperidin-1-yl)methanone
CID 66390323

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (CID 97151644) is [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is C=CC[C@@]1(CO)CCCN(C(=O)c2csc(CCC)n2)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The InChIKey is JHGXNENWQICPRA-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-6-14-17-13(10-21-14)15(20)18-9-5-8-16(11-18,12-19)7-4-2/h4,10,19H,2-3,5-9,11-12H2,1H3/t16-/m1/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone has a molecular weight of 308.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97151644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).