1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea

C17H27N3O2S — CID 133141286

IUPAC1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
SMILESCN(C)C(=O)NC1CCOC2(CCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C17H27N3O2S/c1-19(2)16(21)18-14-5-10-22-17(12-14)6-8-20(9-7-17)13-15-4-3-11-23-15/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,18,21)
InChIKeyXMNGFTFGNPRVCY-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.53
Rot. Bonds3

About 1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea

1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea (PubChem CID 133141286) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
PubChem CID133141286
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
SMILESCN(C)C(=O)NC1CCOC2(CCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C17H27N3O2S/c1-19(2)16(21)18-14-5-10-22-17(12-14)6-8-20(9-7-17)13-15-4-3-11-23-15/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,18,21)
InChIKeyXMNGFTFGNPRVCY-UHFFFAOYSA-N
XLogP2.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 131648359
3-[9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 131661376
1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
CID 98897243
1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97483726
1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97476683
N-[(5R,9S)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-4-carboxamide
CID 97477674
3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 133141859
N-[(5R,9R)-2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide
CID 97477682
1-cyclopropyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-1-(thiophen-2-ylmethyl)urea
CID 97235728
N,N-dimethyl-2-[[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 131663033
N,N-dimethyl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
CID 131657633
1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155825891

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea (CID 133141286) is 1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea is CN(C)C(=O)NC1CCOC2(CCN(Cc3cccs3)CC2)C1.
What is the InChIKey of 1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
The InChIKey is XMNGFTFGNPRVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-19(2)16(21)18-14-5-10-22-17(12-14)6-8-20(9-7-17)13-15-4-3-11-23-15/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,18,21).
What are the key properties of 1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea?
1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea has a molecular weight of 337.49 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea is sourced from PubChem (CID 133141286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).