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

C19H29F3N4O4S — CID 155837973

IUPAC1,1-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
SMILESCc1csc(CN2CC[C@]3(CCC[C@@H](CNC(=O)N(C)C)O3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2S.C2HF3O2/c1-13-11-24-15(19-13)10-21-8-7-17(12-21)6-4-5-14(23-17)9-18-16(22)20(2)3;3-2(4,5)1(6)7/h11,14H,4-10,12H2,1-3H3,(H,18,22);(H,6,7)/t14-,17+;/m0./s1
InChIKeyXTVZZKYNXPCZAE-SQQLFYIASA-N
MW466.53 g/mol
LogP2.87
Rot. Bonds4

About 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

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 (PubChem CID 155837973) has the molecular formula C19H29F3N4O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-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
PubChem CID155837973
Molecular FormulaC19H29F3N4O4S
Molecular Weight466.53 g/mol
Exact Mass466.19
IUPAC Name1,1-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
SMILESCc1csc(CN2CC[C@]3(CCC[C@@H](CNC(=O)N(C)C)O3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2S.C2HF3O2/c1-13-11-24-15(19-13)10-21-8-7-17(12-21)6-4-5-14(23-17)9-18-16(22)20(2)3;3-2(4,5)1(6)7/h11,14H,4-10,12H2,1-3H3,(H,18,22);(H,6,7)/t14-,17+;/m0./s1
InChIKeyXTVZZKYNXPCZAE-SQQLFYIASA-N
XLogP2.87
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc(CN2CC[C@]3(CCC[C@@H](CNC(=O)N(C)C)O3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XTVZZKYNXPCZAE-SQQLFYIASA-N. The full InChI is InChI=1S/C17H28N4O2S.C2HF3O2/c1-13-11-24-15(19-13)10-21-8-7-17(12-21)6-4-5-14(23-17)9-18-16(22)20(2)3;3-2(4,5)1(6)7/h11,14H,4-10,12H2,1-3H3,(H,18,22);(H,6,7)/t14-,17+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 466.53 g/mol, XLogP of 2.87, 4 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,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 is sourced from PubChem (CID 155837973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).