1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea

C23H33N3O3S — CID 66794709

IUPAC1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea
SMILESO=C(NCCCC(=O)N1CCCC2CCCC=C21)NC1(c2cccs2)CCOCC1
InChIInChI=1S/C23H33N3O3S/c27-21(26-14-4-7-18-6-1-2-8-19(18)26)10-3-13-24-22(28)25-23(11-15-29-16-12-23)20-9-5-17-30-20/h5,8-9,17-18H,1-4,6-7,10-16H2,(H2,24,25,28)
InChIKeyJGFZOYADWSPEER-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.14
Rot. Bonds6

About 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea

1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea (PubChem CID 66794709) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea.

Molecular Properties

Compound Name1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea
PubChem CID66794709
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea
SMILESO=C(NCCCC(=O)N1CCCC2CCCC=C21)NC1(c2cccs2)CCOCC1
InChIInChI=1S/C23H33N3O3S/c27-21(26-14-4-7-18-6-1-2-8-19(18)26)10-3-13-24-22(28)25-23(11-15-29-16-12-23)20-9-5-17-30-20/h5,8-9,17-18H,1-4,6-7,10-16H2,(H2,24,25,28)
InChIKeyJGFZOYADWSPEER-UHFFFAOYSA-N
XLogP4.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea with MolForge

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Related Compounds

N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-thiophen-2-ylacetamide
CID 66794253
N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide
CID 123493465
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(9H-fluoren-9-yl)-5-oxopentanamide
CID 123491834
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 66794544
N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123858358
N-[3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123719557
methyl 1-(4-thiophen-2-yloxane-4-carbonyl)piperidine-4-carboxylate
CID 7243501
1-(3-morpholin-4-ylpropyl)-3-thiophen-2-ylurea
CID 108889167
1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 42216952
morpholin-4-yl-(1-thiophen-2-ylcyclopropyl)methanone
CID 30944617
2-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]imidazolidine-1-carboxamide
CID 71806744
N-(oxan-4-yl)-1-thiophen-2-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 90554814

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea?
The IUPAC name of 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea (CID 66794709) is 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea.
What is the SMILES notation for 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea?
The canonical SMILES for 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea is O=C(NCCCC(=O)N1CCCC2CCCC=C21)NC1(c2cccs2)CCOCC1.
What is the InChIKey of 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea?
The InChIKey is JGFZOYADWSPEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c27-21(26-14-4-7-18-6-1-2-8-19(18)26)10-3-13-24-22(28)25-23(11-15-29-16-12-23)20-9-5-17-30-20/h5,8-9,17-18H,1-4,6-7,10-16H2,(H2,24,25,28).
What are the key properties of 1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea?
1-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea has a molecular weight of 431.60 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 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-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-(4-thiophen-2-yloxan-4-yl)urea is sourced from PubChem (CID 66794709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).