[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone

C16H22N2OS — CID 114594691

IUPAC[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2sccc2C#CCN)C1
InChIInChI=1S/C16H22N2OS/c1-11-9-12(2)13(3)18(10-11)16(19)15-14(5-4-7-17)6-8-20-15/h6,8,11-13H,7,9-10,17H2,1-3H3
InChIKeyQXTCQMHMDGCPAP-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.56
Rot. Bonds1

About [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone

[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone (PubChem CID 114594691) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone
PubChem CID114594691
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2sccc2C#CCN)C1
InChIInChI=1S/C16H22N2OS/c1-11-9-12(2)13(3)18(10-11)16(19)15-14(5-4-7-17)6-8-20-15/h6,8,11-13H,7,9-10,17H2,1-3H3
InChIKeyQXTCQMHMDGCPAP-UHFFFAOYSA-N
XLogP2.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.56
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

[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 63799867
[3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114594692
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methanone
CID 115561139
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537061
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593147
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 63799334
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102745174
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 63799505
4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione
CID 66069410
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 102786923
3-(3-aminoprop-1-ynyl)-N,N-dipropylthiophene-2-carboxamide
CID 63801431
3-(3-hydroxyprop-1-ynyl)-N-(2-methylcyclopropyl)thiophene-2-carboxamide
CID 63797837

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone (CID 114594691) is [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone is CC1CC(C)C(C)N(C(=O)c2sccc2C#CCN)C1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone?
The InChIKey is QXTCQMHMDGCPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11-9-12(2)13(3)18(10-11)16(19)15-14(5-4-7-17)6-8-20-15/h6,8,11-13H,7,9-10,17H2,1-3H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 114594691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).