1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one

C18H25N3O2S — CID 42645295

IUPAC1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one
SMILESO=C1CNCCN1c1cc(C(=O)N2CCCC3CCCCC32)cs1
InChIInChI=1S/C18H25N3O2S/c22-16-11-19-7-9-21(16)17-10-14(12-24-17)18(23)20-8-3-5-13-4-1-2-6-15(13)20/h10,12-13,15,19H,1-9,11H2
InChIKeyLDYWUMMNLUNCQY-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.48
Rot. Bonds2

About 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one

1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one (PubChem CID 42645295) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one
PubChem CID42645295
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one
SMILESO=C1CNCCN1c1cc(C(=O)N2CCCC3CCCCC32)cs1
InChIInChI=1S/C18H25N3O2S/c22-16-11-19-7-9-21(16)17-10-14(12-24-17)18(23)20-8-3-5-13-4-1-2-6-15(13)20/h10,12-13,15,19H,1-9,11H2
InChIKeyLDYWUMMNLUNCQY-UHFFFAOYSA-N
XLogP2.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one with MolForge

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone
CID 59542536
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone
CID 68789274
1-[4-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]ethanone
CID 86646703
(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
CID 61108376
3-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79690100
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone
CID 42643881
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
1-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperidin-1-yl]-4-hydroxybutan-1-one
CID 70998045
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one?
The IUPAC name of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one (CID 42645295) is 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one.
What is the SMILES notation for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one?
The canonical SMILES for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one is O=C1CNCCN1c1cc(C(=O)N2CCCC3CCCCC32)cs1.
What is the InChIKey of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one?
The InChIKey is LDYWUMMNLUNCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c22-16-11-19-7-9-21(16)17-10-14(12-24-17)18(23)20-8-3-5-13-4-1-2-6-15(13)20/h10,12-13,15,19H,1-9,11H2.
What are the key properties of 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one?
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one has a molecular weight of 347.48 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)thiophen-2-yl]piperazin-2-one is sourced from PubChem (CID 42645295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).