[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

C14H21NO3S — CID 56740005

IUPAC[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCC(O)(CO)CC2)cs1
InChIInChI=1S/C14H21NO3S/c1-10(2)12-7-11(8-19-12)13(17)15-5-3-14(18,9-16)4-6-15/h7-8,10,16,18H,3-6,9H2,1-2H3
InChIKeyHKLIVXRUGXLCIP-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.83
Rot. Bonds3

About [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (PubChem CID 56740005) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
PubChem CID56740005
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCC(O)(CO)CC2)cs1
InChIInChI=1S/C14H21NO3S/c1-10(2)12-7-11(8-19-12)13(17)15-5-3-14(18,9-16)4-6-15/h7-8,10,16,18H,3-6,9H2,1-2H3
InChIKeyHKLIVXRUGXLCIP-UHFFFAOYSA-N
XLogP1.83
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-{[3-(2-Hydroxyethyl)-4-(3-methylbutyl)-1-piperazinyl]methyl}-2-thienyl)ethanone
CID 16190257
1-(4-{[3-(2-Hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}-2-thienyl)ethanone
CID 16191359
1-(4-{[3-(2-Hydroxyethyl)-4-isopropyl-1-piperazinyl]methyl}-2-thienyl)ethanone
CID 16189985
(3-Cyclopropylthiophen-2-yl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 53617249
[4-(2-Hydroxybutyl)piperazin-1-yl]-(3-propan-2-ylthiophen-2-yl)methanone
CID 53620365
(3-Ethylthiophen-2-yl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 53622381
(3-Ethylthiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779929
(3-Cyclopropylthiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779936
(1R*,3S*)-7-{[5-(ethylthio)-2-thienyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol
CID 70710579
(3R*,4R*)-4-ethyl-1-{[5-(ethylthio)-2-thienyl]carbonyl}piperidine-3,4-diol
CID 70724106
(3R*,4S*)-1-{[5-(ethylthio)-2-thienyl]carbonyl}-3,4-dimethylpiperidin-4-ol
CID 70743196
(3R*,4R*)-1-[(5-isopropyl-3-thienyl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72854489

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (CID 56740005) is [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is CC(C)c1cc(C(=O)N2CCC(O)(CO)CC2)cs1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The InChIKey is HKLIVXRUGXLCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10(2)12-7-11(8-19-12)13(17)15-5-3-14(18,9-16)4-6-15/h7-8,10,16,18H,3-6,9H2,1-2H3.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone has a molecular weight of 283.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 56740005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).