1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid

C18H27F3N4O4S — CID 155851060

IUPAC1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)NCC1CCC2(CCN(Cc3nccs3)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-17-15(21)19-10-13-2-3-16(12-22-13)4-7-20(8-5-16)11-14-18-6-9-23-14;3-2(4,5)1(6)7/h6,9,13H,2-5,7-8,10-12H2,1H3,(H2,17,19,21);(H,6,7)
InChIKeyLCKOHJKWTVSBGO-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.47
Rot. Bonds4

About 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid

1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 155851060) has the molecular formula C18H27F3N4O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID155851060
Molecular FormulaC18H27F3N4O4S
Molecular Weight452.50 g/mol
Exact Mass452.17
IUPAC Name1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)NCC1CCC2(CCN(Cc3nccs3)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-17-15(21)19-10-13-2-3-16(12-22-13)4-7-20(8-5-16)11-14-18-6-9-23-14;3-2(4,5)1(6)7/h6,9,13H,2-5,7-8,10-12H2,1H3,(H2,17,19,21);(H,6,7)
InChIKeyLCKOHJKWTVSBGO-UHFFFAOYSA-N
XLogP2.47
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155828139
2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155831559
1,1-dimethyl-3-[[(5R,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155838318
N,N-dimethyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155844479
3-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155848246
3-[(3R,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155851054
1,1-dimethyl-3-[[(5R,7S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155854558
(4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155860196
3-(Methoxymethyl)-2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
CID 155863130
1-methyl-3-[[(3S)-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea
CID 97490723
1-methyl-3-[[(3R)-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea
CID 97490724
1-Methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea
CID 131651172

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid (CID 155851060) is 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid is CNC(=O)NCC1CCC2(CCN(Cc3nccs3)CC2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is LCKOHJKWTVSBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.C2HF3O2/c1-17-15(21)19-10-13-2-3-16(12-22-13)4-7-20(8-5-16)11-14-18-6-9-23-14;3-2(4,5)1(6)7/h6,9,13H,2-5,7-8,10-12H2,1H3,(H2,17,19,21);(H,6,7).
What are the key properties of 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid?
1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).