(3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone

C16H21NO2S — CID 79695902

IUPAC(3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
SMILESCC1(C)CCCN(C(=O)c2csc(C#CCCO)c2)C1
InChIInChI=1S/C16H21NO2S/c1-16(2)7-5-8-17(12-16)15(19)13-10-14(20-11-13)6-3-4-9-18/h10-11,18H,4-5,7-9,12H2,1-2H3
InChIKeyYQJPSTKIDRSPIT-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.74
Rot. Bonds2

About (3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone

(3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone (PubChem CID 79695902) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
PubChem CID79695902
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
SMILESCC1(C)CCCN(C(=O)c2csc(C#CCCO)c2)C1
InChIInChI=1S/C16H21NO2S/c1-16(2)7-5-8-17(12-16)15(19)13-10-14(20-11-13)6-3-4-9-18/h10-11,18H,4-5,7-9,12H2,1-2H3
InChIKeyYQJPSTKIDRSPIT-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79696817
(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 107458064
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891752
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 79696818
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione
CID 79696108
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 115561120
(2-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79696616
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102745170
4-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891727
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935049
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 79692421
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394275

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
The IUPAC name of (3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone (CID 79695902) is (3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone.
What is the SMILES notation for (3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
The canonical SMILES for (3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone is CC1(C)CCCN(C(=O)c2csc(C#CCCO)c2)C1.
What is the InChIKey of (3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
The InChIKey is YQJPSTKIDRSPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2)7-5-8-17(12-16)15(19)13-10-14(20-11-13)6-3-4-9-18/h10-11,18H,4-5,7-9,12H2,1-2H3.
What are the key properties of (3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone?
(3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone has a molecular weight of 291.42 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone is sourced from PubChem (CID 79695902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).