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

C18H27F3N4O4S — CID 155825891

IUPAC1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@@]2(C[C@@H](NC(=O)N(C)C)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-12-14(23-11-17-12)9-20-6-5-16(10-20)8-13(4-7-22-16)18-15(21)19(2)3;3-2(4,5)1(6)7/h11,13H,4-10H2,1-3H3,(H,18,21);(H,6,7)/t13-,16+;/m0./s1
InChIKeyVCIQPUJBVAVPOT-MELYUZJYSA-N
MW452.50 g/mol
LogP2.48
Rot. Bonds3

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

1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 155825891) has the molecular formula C18H27F3N4O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-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,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID155825891
Molecular FormulaC18H27F3N4O4S
Molecular Weight452.50 g/mol
Exact Mass452.17
IUPAC Name1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@@]2(C[C@@H](NC(=O)N(C)C)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-12-14(23-11-17-12)9-20-6-5-16(10-20)8-13(4-7-22-16)18-15(21)19(2)3;3-2(4,5)1(6)7/h11,13H,4-10H2,1-3H3,(H,18,21);(H,6,7)/t13-,16+;/m0./s1
InChIKeyVCIQPUJBVAVPOT-MELYUZJYSA-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,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847801
N-[(5S,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 124809407
N-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide
CID 97420104
1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97476683
1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97483726
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127023477
(5R,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155837507
1,1-dimethyl-3-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
CID 133141286
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155859698
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155862353
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851906
N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155853896

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-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,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid (CID 155825891) is 1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-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,9S)-2-[(4-methyl-1,3-thiazol-5-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,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC[C@@]2(C[C@@H](NC(=O)N(C)C)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is VCIQPUJBVAVPOT-MELYUZJYSA-N. The full InChI is InChI=1S/C16H26N4O2S.C2HF3O2/c1-12-14(23-11-17-12)9-20-6-5-16(10-20)8-13(4-7-22-16)18-15(21)19(2)3;3-2(4,5)1(6)7/h11,13H,4-10H2,1-3H3,(H,18,21);(H,6,7)/t13-,16+;/m0./s1.
What are the key properties of 1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-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,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).