1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid

C18H26F3N3O4S — CID 155837506

IUPAC1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N[C@@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-18(2)15(20)17-14-3-7-21-16(9-14)5-6-19(12-16)10-13-4-8-22-11-13;3-2(4,5)1(6)7/h4,8,11,14H,3,5-7,9-10,12H2,1-2H3,(H,17,20);(H,6,7)/t14-,16-;/m1./s1
InChIKeyWUSZDIVXNVDVML-VNYZMKMESA-N
MW437.48 g/mol
LogP2.78
Rot. Bonds3

About 1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid

1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 155837506) has the molecular formula C18H26F3N3O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID155837506
Molecular FormulaC18H26F3N3O4S
Molecular Weight437.48 g/mol
Exact Mass437.16
IUPAC Name1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N[C@@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-18(2)15(20)17-14-3-7-21-16(9-14)5-6-19(12-16)10-13-4-8-22-11-13;3-2(4,5)1(6)7/h4,8,11,14H,3,5-7,9-10,12H2,1-2H3,(H,17,20);(H,6,7)/t14-,16-;/m1./s1
InChIKeyWUSZDIVXNVDVML-VNYZMKMESA-N
XLogP2.78
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid (CID 155837506) is 1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid is CN(C)C(=O)N[C@@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is WUSZDIVXNVDVML-VNYZMKMESA-N. The full InChI is InChI=1S/C16H25N3O2S.C2HF3O2/c1-18(2)15(20)17-14-3-7-21-16(9-14)5-6-19(12-16)10-13-4-8-22-11-13;3-2(4,5)1(6)7/h4,8,11,14H,3,5-7,9-10,12H2,1-2H3,(H,17,20);(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of 1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 437.48 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).