1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C20H28F3N3O4S — CID 155831780

IUPAC1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@]2(CCC[C@@H](CN3CCCC3=O)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-16(24-13-19-14)11-20-9-7-18(12-20)6-2-4-15(23-18)10-21-8-3-5-17(21)22;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7)/t15-,18+;/m0./s1
InChIKeyYTJZDXLSZJYXOG-QVNYQEOOSA-N
MW463.52 g/mol
LogP3.22
Rot. Bonds4

About 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155831780) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155831780
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC[C@]2(CCC[C@@H](CN3CCCC3=O)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-16(24-13-19-14)11-20-9-7-18(12-20)6-2-4-15(23-18)10-21-8-3-5-17(21)22;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7)/t15-,18+;/m0./s1
InChIKeyYTJZDXLSZJYXOG-QVNYQEOOSA-N
XLogP3.22
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S,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 127021768
(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
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
N-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830034
2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155830235
1-[(5R,9R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155835482
2-[(2R,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155836550
1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155837092
(3R,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155837967
N,N-dimethyl-2-[[(3S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155841051
2-methoxy-N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155845695
1-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155847735

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155831780) is 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC[C@]2(CCC[C@@H](CN3CCCC3=O)O2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YTJZDXLSZJYXOG-QVNYQEOOSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-14-16(24-13-19-14)11-20-9-7-18(12-20)6-2-4-15(23-18)10-21-8-3-5-17(21)22;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7)/t15-,18+;/m0./s1.
What are the key properties of 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).