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

C18H27F3N4O4S — CID 155838318

IUPAC1,1-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
SMILESCN(C)C(=O)NC[C@H]1CCC[C@]2(CCN(Cc3nccs3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-19(2)15(21)18-10-13-4-3-5-16(22-13)6-8-20(12-16)11-14-17-7-9-23-14;3-2(4,5)1(6)7/h7,9,13H,3-6,8,10-12H2,1-2H3,(H,18,21);(H,6,7)/t13-,16-;/m1./s1
InChIKeyKVPPFQXSHSZENU-OALZAMAHSA-N
MW452.50 g/mol
LogP2.56
Rot. Bonds4

About 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

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 (PubChem CID 155838318) has the molecular formula C18H27F3N4O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-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
PubChem CID155838318
Molecular FormulaC18H27F3N4O4S
Molecular Weight452.50 g/mol
Exact Mass452.17
IUPAC Name1,1-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
SMILESCN(C)C(=O)NC[C@H]1CCC[C@]2(CCN(Cc3nccs3)C2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-19(2)15(21)18-10-13-4-3-5-16(22-13)6-8-20(12-16)11-14-17-7-9-23-14;3-2(4,5)1(6)7/h7,9,13H,3-6,8,10-12H2,1-2H3,(H,18,21);(H,6,7)/t13-,16-;/m1./s1
InChIKeyKVPPFQXSHSZENU-OALZAMAHSA-N
XLogP2.56
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)NC[C@H]1CCC[C@]2(CCN(Cc3nccs3)C2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KVPPFQXSHSZENU-OALZAMAHSA-N. The full InChI is InChI=1S/C16H26N4O2S.C2HF3O2/c1-19(2)15(21)18-10-13-4-3-5-16(22-13)6-8-20(12-16)11-14-17-7-9-23-14;3-2(4,5)1(6)7/h7,9,13H,3-6,8,10-12H2,1-2H3,(H,18,21);(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 452.50 g/mol, XLogP of 2.56, 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,7R)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).