(5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C22H29F6N3O5S — CID 155837157

IUPAC(5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCN1C(=O)CC[C@]12CCCN(Cc1scnc1C)[C@H]2CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3OS.2C2HF3O2/c1-4-10-21-17(22)7-9-18(21)8-6-11-20(16(18)5-2)12-15-14(3)19-13-23-15;2*3-2(4,5)1(6)7/h4,13,16H,1,5-12H2,2-3H3;2*(H,6,7)/t16-,18-;;/m0../s1
InChIKeyLBNWTXGLTPTEGF-RYNABIAMSA-N
MW561.55 g/mol
LogP4.64
Rot. Bonds5

About (5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

(5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837157) has the molecular formula C22H29F6N3O5S and a molecular weight of 561.55 g/mol. Its IUPAC name is (5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837157
Molecular FormulaC22H29F6N3O5S
Molecular Weight561.55 g/mol
Exact Mass561.17
IUPAC Name(5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCN1C(=O)CC[C@]12CCCN(Cc1scnc1C)[C@H]2CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3OS.2C2HF3O2/c1-4-10-21-17(22)7-9-18(21)8-6-11-20(16(18)5-2)12-15-14(3)19-13-23-15;2*3-2(4,5)1(6)7/h4,13,16H,1,5-12H2,2-3H3;2*(H,6,7)/t16-,18-;;/m0../s1
InChIKeyLBNWTXGLTPTEGF-RYNABIAMSA-N
XLogP4.64
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155837157) is (5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is C=CCN1C(=O)CC[C@]12CCCN(Cc1scnc1C)[C@H]2CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LBNWTXGLTPTEGF-RYNABIAMSA-N. The full InChI is InChI=1S/C18H27N3OS.2C2HF3O2/c1-4-10-21-17(22)7-9-18(21)8-6-11-20(16(18)5-2)12-15-14(3)19-13-23-15;2*3-2(4,5)1(6)7/h4,13,16H,1,5-12H2,2-3H3;2*(H,6,7)/t16-,18-;;/m0../s1.
What are the key properties of (5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
(5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).