1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea

C15H24N4O2S — CID 71990268

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea
SMILESCCc1cnc(CNC(=O)NCC2CN3CCCC3CO2)s1
InChIInChI=1S/C15H24N4O2S/c1-2-13-7-16-14(22-13)8-18-15(20)17-6-12-9-19-5-3-4-11(19)10-21-12/h7,11-12H,2-6,8-10H2,1H3,(H2,17,18,20)
InChIKeyQVGMMZXSULKWTQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.37
Rot. Bonds5

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 71990268) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID71990268
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea
SMILESCCc1cnc(CNC(=O)NCC2CN3CCCC3CO2)s1
InChIInChI=1S/C15H24N4O2S/c1-2-13-7-16-14(22-13)8-18-15(20)17-6-12-9-19-5-3-4-11(19)10-21-12/h7,11-12H,2-6,8-10H2,1H3,(H2,17,18,20)
InChIKeyQVGMMZXSULKWTQ-UHFFFAOYSA-N
XLogP1.37
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea (CID 71990268) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea is CCc1cnc(CNC(=O)NCC2CN3CCCC3CO2)s1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is QVGMMZXSULKWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-2-13-7-16-14(22-13)8-18-15(20)17-6-12-9-19-5-3-4-11(19)10-21-12/h7,11-12H,2-6,8-10H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 324.45 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 71990268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).