(5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

C19H27F3N4O4S — CID 155866875

IUPAC(5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1snnc1C(=O)N1CC[C@]2(CCC[C@H](CN3CCCC3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2S.C2HF3O2/c1-13-15(18-19-24-13)16(22)21-10-7-17(12-21)6-4-5-14(23-17)11-20-8-2-3-9-20;3-2(4,5)1(6)7/h14H,2-12H2,1H3;(H,6,7)/t14-,17-;/m1./s1
InChIKeyUSNNDNVJIFSSNF-SATBOSKTSA-N
MW464.51 g/mol
LogP2.73
Rot. Bonds3

About (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

(5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155866875) has the molecular formula C19H27F3N4O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155866875
Molecular FormulaC19H27F3N4O4S
Molecular Weight464.51 g/mol
Exact Mass464.17
IUPAC Name(5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1snnc1C(=O)N1CC[C@]2(CCC[C@H](CN3CCCC3)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2S.C2HF3O2/c1-13-15(18-19-24-13)16(22)21-10-7-17(12-21)6-4-5-14(23-17)11-20-8-2-3-9-20;3-2(4,5)1(6)7/h14H,2-12H2,1H3;(H,6,7)/t14-,17-;/m1./s1
InChIKeyUSNNDNVJIFSSNF-SATBOSKTSA-N
XLogP2.73
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3-methylfuran-2-yl)-[(5R,7S)-7-(piperidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97475314
(3-methylfuran-2-yl)-[(5R,7R)-7-(piperidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97477333
(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830110
(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846226
2-(furan-2-yl)-1-[(5R,7R)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832912
(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155830178
N-[[(5R,7S)-2-(pyridine-2-carbonyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155837745
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(5-methylthiadiazol-4-yl)methanone
CID 91945397
(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846902
N-[[(5R,7R)-2-acetyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155833747
4-(cyclopropylmethyl)-5-methyl-9-(5-methylthiadiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131679899
2-ethoxy-1-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826189

Frequently Asked Questions

What is the IUPAC name of (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155866875) is (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1snnc1C(=O)N1CC[C@]2(CCC[C@H](CN3CCCC3)O2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is USNNDNVJIFSSNF-SATBOSKTSA-N. The full InChI is InChI=1S/C17H26N4O2S.C2HF3O2/c1-13-15(18-19-24-13)16(22)21-10-7-17(12-21)6-4-5-14(23-17)11-20-8-2-3-9-20;3-2(4,5)1(6)7/h14H,2-12H2,1H3;(H,6,7)/t14-,17-;/m1./s1.
What are the key properties of (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 464.51 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylthiadiazol-4-yl)-[(5R,7R)-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).