(4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid

C19H28F3N3O5S — CID 155860196

IUPAC(4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-13(2)19-16(21)20-7-8-23-17(12-20)5-3-4-14(17)10-22-11-15-18-6-9-24-15;3-2(4,5)1(6)7/h6,9,13-14H,3-5,7-8,10-12H2,1-2H3,(H,19,21);(H,6,7)/t14-,17+;/m0./s1
InChIKeyDTBPAEVPCZDLFR-SQQLFYIASA-N
MW467.51 g/mol
LogP3.28
Rot. Bonds5

About (4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid

(4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155860196) has the molecular formula C19H28F3N3O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is (4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155860196
Molecular FormulaC19H28F3N3O5S
Molecular Weight467.51 g/mol
Exact Mass467.17
IUPAC Name(4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-13(2)19-16(21)20-7-8-23-17(12-20)5-3-4-14(17)10-22-11-15-18-6-9-24-15;3-2(4,5)1(6)7/h6,9,13-14H,3-5,7-8,10-12H2,1-2H3,(H,19,21);(H,6,7)/t14-,17+;/m0./s1
InChIKeyDTBPAEVPCZDLFR-SQQLFYIASA-N
XLogP3.28
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid (CID 155860196) is (4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DTBPAEVPCZDLFR-SQQLFYIASA-N. The full InChI is InChI=1S/C17H27N3O3S.C2HF3O2/c1-13(2)19-16(21)20-7-8-23-17(12-20)5-3-4-14(17)10-22-11-15-18-6-9-24-15;3-2(4,5)1(6)7/h6,9,13-14H,3-5,7-8,10-12H2,1-2H3,(H,19,21);(H,6,7)/t14-,17+;/m0./s1.
What are the key properties of (4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid?
(4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).