1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C14H20N2OS — CID 61205655

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCNCC1CCCN(C(=O)C=Cc2cccs2)C1
InChIInChI=1S/C14H20N2OS/c1-15-10-12-4-2-8-16(11-12)14(17)7-6-13-5-3-9-18-13/h3,5-7,9,12,15H,2,4,8,10-11H2,1H3
InChIKeyGFXKIXAGDRVUBP-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.22
Rot. Bonds4

About 1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 61205655) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID61205655
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCNCC1CCCN(C(=O)C=Cc2cccs2)C1
InChIInChI=1S/C14H20N2OS/c1-15-10-12-4-2-8-16(11-12)14(17)7-6-13-5-3-9-18-13/h3,5-7,9,12,15H,2,4,8,10-11H2,1H3
InChIKeyGFXKIXAGDRVUBP-UHFFFAOYSA-N
XLogP2.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281
1-[3-(methylaminomethyl)piperidin-1-yl]-3-quinolin-2-ylprop-2-en-1-one;hydrochloride
CID 126789910
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(E)-1-(4-amino-3-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 81458095
(E)-1-(3-methylsulfanylpyrrolidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 72717820
(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 129357195
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94131967
[2-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-thiophen-2-ylmethanone;hydrochloride
CID 119398089
3-(7-chloroquinolin-2-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126783309
[3-(methylaminomethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 63263775

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 61205655) is 1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CNCC1CCCN(C(=O)C=Cc2cccs2)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is GFXKIXAGDRVUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-15-10-12-4-2-8-16(11-12)14(17)7-6-13-5-3-9-18-13/h3,5-7,9,12,15H,2,4,8,10-11H2,1H3.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 264.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 61205655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).