1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea

C18H28N4OS — CID 167907703

IUPAC1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea
SMILESO=C(NC1CCN(c2cccs2)CC1)NC1CCN2CCCC2C1
InChIInChI=1S/C18H28N4OS/c23-18(20-15-7-9-21-8-1-3-16(21)13-15)19-14-5-10-22(11-6-14)17-4-2-12-24-17/h2,4,12,14-16H,1,3,5-11,13H2,(H2,19,20,23)
InChIKeyKCDWLBLRHOLLJB-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.64
Rot. Bonds3

About 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea (PubChem CID 167907703) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea
PubChem CID167907703
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea
SMILESO=C(NC1CCN(c2cccs2)CC1)NC1CCN2CCCC2C1
InChIInChI=1S/C18H28N4OS/c23-18(20-15-7-9-21-8-1-3-16(21)13-15)19-14-5-10-22(11-6-14)17-4-2-12-24-17/h2,4,12,14-16H,1,3,5-11,13H2,(H2,19,20,23)
InChIKeyKCDWLBLRHOLLJB-UHFFFAOYSA-N
XLogP2.64
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea with MolForge

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Related Compounds

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)thiophene-2-carboxamide
CID 113223630
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,6-dihydroxybenzamide
CID 103890321
1-methyl-1-propan-2-yl-3-(1-thiophen-2-ylpiperidin-4-yl)urea
CID 126813877
1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea
CID 124844383
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-iodobenzamide
CID 112728999
1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(4-cyanophenyl)urea
CID 97311576
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylsulfamoyl)thiophene-2-carboxylic acid
CID 112732174
2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride
CID 119854320
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-bromobenzamide
CID 112728997
1-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-[(2-cyclobutyloxyphenyl)methyl]urea
CID 97317387
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-cyclopropylthiourea
CID 115583574

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea (CID 167907703) is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea is O=C(NC1CCN(c2cccs2)CC1)NC1CCN2CCCC2C1.
What is the InChIKey of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea?
The InChIKey is KCDWLBLRHOLLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c23-18(20-15-7-9-21-8-1-3-16(21)13-15)19-14-5-10-22(11-6-14)17-4-2-12-24-17/h2,4,12,14-16H,1,3,5-11,13H2,(H2,19,20,23).
What are the key properties of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea?
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea has a molecular weight of 348.52 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(1-thiophen-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 167907703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).