1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C14H22N4OS — CID 100836225

IUPAC1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)N[C@H]2CCN3CCCC[C@@H]23)cs1
InChIInChI=1S/C14H22N4OS/c1-10-16-11(9-20-10)8-15-14(19)17-12-5-7-18-6-3-2-4-13(12)18/h9,12-13H,2-8H2,1H3,(H2,15,17,19)/t12-,13-/m0/s1
InChIKeyYIZGYBUANGKIJL-STQMWFEESA-N
MW294.42 g/mol
LogP1.88
Rot. Bonds3

About 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 100836225) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID100836225
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)N[C@H]2CCN3CCCC[C@@H]23)cs1
InChIInChI=1S/C14H22N4OS/c1-10-16-11(9-20-10)8-15-14(19)17-12-5-7-18-6-3-2-4-13(12)18/h9,12-13H,2-8H2,1H3,(H2,15,17,19)/t12-,13-/m0/s1
InChIKeyYIZGYBUANGKIJL-STQMWFEESA-N
XLogP1.88
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea with MolForge

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Related Compounds

1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
CID 100836010
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzothiazol-2-ylmethyl)urea
CID 100836004
1-(1-methylpiperidin-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 56877502
1-[(2S)-2-[(2S)-2-methylpiperidin-1-yl]propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047885
ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)acetate
CID 60971011
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 100836465
1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 94121218
1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 94030850
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 100836491
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504961
(3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 95555582

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 100836225) is 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is Cc1nc(CNC(=O)N[C@H]2CCN3CCCC[C@@H]23)cs1.
What is the InChIKey of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is YIZGYBUANGKIJL-STQMWFEESA-N. The full InChI is InChI=1S/C14H22N4OS/c1-10-16-11(9-20-10)8-15-14(19)17-12-5-7-18-6-3-2-4-13(12)18/h9,12-13H,2-8H2,1H3,(H2,15,17,19)/t12-,13-/m0/s1.
What are the key properties of 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 294.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 100836225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).