1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid

C18H27F3N4O4S — CID 155830368

IUPAC1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC[C@@]3(C[C@H](NC(=O)N(C)C)CCO3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-12-10-23-14(17-12)9-20-6-5-16(11-20)8-13(4-7-22-16)18-15(21)19(2)3;3-2(4,5)1(6)7/h10,13H,4-9,11H2,1-3H3,(H,18,21);(H,6,7)/t13-,16-;/m1./s1
InChIKeyCLRLQBYWZOQAAU-OALZAMAHSA-N
MW452.50 g/mol
LogP2.48
Rot. Bonds3

About 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid

1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 155830368) has the molecular formula C18H27F3N4O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-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-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID155830368
Molecular FormulaC18H27F3N4O4S
Molecular Weight452.50 g/mol
Exact Mass452.17
IUPAC Name1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC[C@@]3(C[C@H](NC(=O)N(C)C)CCO3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-12-10-23-14(17-12)9-20-6-5-16(11-20)8-13(4-7-22-16)18-15(21)19(2)3;3-2(4,5)1(6)7/h10,13H,4-9,11H2,1-3H3,(H,18,21);(H,6,7)/t13-,16-;/m1./s1
InChIKeyCLRLQBYWZOQAAU-OALZAMAHSA-N
XLogP2.48
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
CID 118742774
(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 127023348
1-[(5R,9R)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155830108
1,1-dimethyl-3-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155837973
8-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155854721
1,1-dimethyl-3-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea
CID 97476208
1,1-dimethyl-3-[(5R,9S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97475168
1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97476643
1,1-dimethyl-3-[(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 125237918

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-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-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid (CID 155830368) is 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-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-[(4-methyl-1,3-thiazol-2-yl)methyl]-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-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid is Cc1csc(CN2CC[C@@]3(C[C@H](NC(=O)N(C)C)CCO3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is CLRLQBYWZOQAAU-OALZAMAHSA-N. The full InChI is InChI=1S/C16H26N4O2S.C2HF3O2/c1-12-10-23-14(17-12)9-20-6-5-16(11-20)8-13(4-7-22-16)18-15(21)19(2)3;3-2(4,5)1(6)7/h10,13H,4-9,11H2,1-3H3,(H,18,21);(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).