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

C18H27N3O2S — CID 119436383

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
SMILESCC(N)C1CCCCN1C(=O)CCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H27N3O2S/c1-13(19)15-4-2-3-9-21(15)18(23)6-5-17(22)20-10-7-16-14(12-20)8-11-24-16/h8,11,13,15H,2-7,9-10,12,19H2,1H3
InChIKeyPATZDEZTRXPXQB-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.14
Rot. Bonds4

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

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione (PubChem CID 119436383) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
PubChem CID119436383
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
SMILESCC(N)C1CCCCN1C(=O)CCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H27N3O2S/c1-13(19)15-4-2-3-9-21(15)18(23)6-5-17(22)20-10-7-16-14(12-20)8-11-24-16/h8,11,13,15H,2-7,9-10,12,19H2,1H3
InChIKeyPATZDEZTRXPXQB-UHFFFAOYSA-N
XLogP2.14
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 119468271
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 146084705
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperazin-1-yl]butane-1,4-dione
CID 86890818
methyl (2S,3aS,7aR)-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124735189
1-[2-(1-aminoethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119435747
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxobutanamide
CID 55980799
2-(cyclohexylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388465
ethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoate
CID 61498759
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119437112
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[3-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119397234

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione (CID 119436383) is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione is CC(N)C1CCCCN1C(=O)CCC(=O)N1CCc2sccc2C1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?
The InChIKey is PATZDEZTRXPXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(19)15-4-2-3-9-21(15)18(23)6-5-17(22)20-10-7-16-14(12-20)8-11-24-16/h8,11,13,15H,2-7,9-10,12,19H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione has a molecular weight of 349.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione is sourced from PubChem (CID 119436383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).