1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione

C18H27N3O2S — CID 119397234

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
SMILESCNCC1CCCN(C(=O)CCC(=O)N2CCc3sccc3C2)C1
InChIInChI=1S/C18H27N3O2S/c1-19-11-14-3-2-8-20(12-14)17(22)4-5-18(23)21-9-6-16-15(13-21)7-10-24-16/h7,10,14,19H,2-6,8-9,11-13H2,1H3
InChIKeyGGMAAZLQFNQWOC-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.87
Rot. Bonds5

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione (PubChem CID 119397234) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
PubChem CID119397234
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
SMILESCNCC1CCCN(C(=O)CCC(=O)N2CCc3sccc3C2)C1
InChIInChI=1S/C18H27N3O2S/c1-19-11-14-3-2-8-20(12-14)17(22)4-5-18(23)21-9-6-16-15(13-21)7-10-24-16/h7,10,14,19H,2-6,8-9,11-13H2,1H3
InChIKeyGGMAAZLQFNQWOC-UHFFFAOYSA-N
XLogP1.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[3-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119914457
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119922344
N-cyclopropyl-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperidine-3-carboxamide
CID 49351109
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione;hydrochloride
CID 119623873
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
1-[3-(methylaminomethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78981202
1-[3-(methylaminomethyl)piperidin-1-yl]hexan-1-one;hydrochloride
CID 119396461
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
1-[3-(methylaminomethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 61205444
1-[2-(aminomethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 119468271
(2S)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910319

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione (CID 119397234) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione is CNCC1CCCN(C(=O)CCC(=O)N2CCc3sccc3C2)C1.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is GGMAAZLQFNQWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-19-11-14-3-2-8-20(12-14)17(22)4-5-18(23)21-9-6-16-15(13-21)7-10-24-16/h7,10,14,19H,2-6,8-9,11-13H2,1H3.
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione?
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 349.50 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 119397234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).