[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea

C15H22N4O2S — CID 119637409

IUPAC[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
SMILESNC(=O)NC(CC(=O)N1CCC2CCC(C1)N2)c1cccs1
InChIInChI=1S/C15H22N4O2S/c16-15(21)18-12(13-2-1-7-22-13)8-14(20)19-6-5-10-3-4-11(9-19)17-10/h1-2,7,10-12,17H,3-6,8-9H2,(H3,16,18,21)
InChIKeyZOZRTNWGVWBGBK-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.20
Rot. Bonds4

About [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea

[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea (PubChem CID 119637409) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea.

Molecular Properties

Compound Name[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
PubChem CID119637409
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
SMILESNC(=O)NC(CC(=O)N1CCC2CCC(C1)N2)c1cccs1
InChIInChI=1S/C15H22N4O2S/c16-15(21)18-12(13-2-1-7-22-13)8-14(20)19-6-5-10-3-4-11(9-19)17-10/h1-2,7,10-12,17H,3-6,8-9H2,(H3,16,18,21)
InChIKeyZOZRTNWGVWBGBK-UHFFFAOYSA-N
XLogP1.20
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea with MolForge

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Related Compounds

[3-(3-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 119578761
(2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 125118766
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one
CID 119636693
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119636692
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 43422177
[3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride
CID 119471960
N-[(1S)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 94017783
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119635935
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
CID 119635908
3-(carbamoylamino)-N-methyl-N-piperidin-4-yl-3-thiophen-2-ylpropanamide
CID 119443018
[3-[2-(cyclohexanecarbonyl)hydrazinyl]-3-oxo-1-thiophen-2-ylpropyl]urea
CID 42931435
[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 47017346

Frequently Asked Questions

What is the IUPAC name of [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea?
The IUPAC name of [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea (CID 119637409) is [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea.
What is the SMILES notation for [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea?
The canonical SMILES for [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea is NC(=O)NC(CC(=O)N1CCC2CCC(C1)N2)c1cccs1.
What is the InChIKey of [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea?
The InChIKey is ZOZRTNWGVWBGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c16-15(21)18-12(13-2-1-7-22-13)8-14(20)19-6-5-10-3-4-11(9-19)17-10/h1-2,7,10-12,17H,3-6,8-9H2,(H3,16,18,21).
What are the key properties of [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea?
[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea has a molecular weight of 322.43 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea is sourced from PubChem (CID 119637409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).