(5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C17H22F3N3O3S — CID 155852284

IUPAC(5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CC[C@]2(CN(Cc3nccs3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-3-6-18-7-4-15(14(18)19)11-17(9-12(15)2)10-13-16-5-8-20-13;3-2(4,5)1(6)7/h3,5,8,12H,1,4,6-7,9-11H2,2H3;(H,6,7)/t12-,15-;/m1./s1
InChIKeyPUTLQHGHQQRVRB-XRZFDKQNSA-N
MW405.44 g/mol
LogP2.63
Rot. Bonds4

About (5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155852284) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is (5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155852284
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name(5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CC[C@]2(CN(Cc3nccs3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-3-6-18-7-4-15(14(18)19)11-17(9-12(15)2)10-13-16-5-8-20-13;3-2(4,5)1(6)7/h3,5,8,12H,1,4,6-7,9-11H2,2H3;(H,6,7)/t12-,15-;/m1./s1
InChIKeyPUTLQHGHQQRVRB-XRZFDKQNSA-N
XLogP2.63
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155852284) is (5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is C=CCN1CC[C@]2(CN(Cc3nccs3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is PUTLQHGHQQRVRB-XRZFDKQNSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c1-3-6-18-7-4-15(14(18)19)11-17(9-12(15)2)10-13-16-5-8-20-13;3-2(4,5)1(6)7/h3,5,8,12H,1,4,6-7,9-11H2,2H3;(H,6,7)/t12-,15-;/m1./s1.
What are the key properties of (5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-methyl-2-prop-2-enyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).