8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C15H20F3N3O3S — CID 155825460

IUPAC8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCC2(CCCN(Cc3nccs3)C2)N1
InChIInChI=1S/C13H19N3OS.C2HF3O2/c17-11-3-1-4-13(15-11)5-2-7-16(10-13)9-12-14-6-8-18-12;3-2(4,5)1(6)7/h6,8H,1-5,7,9-10H2,(H,15,17);(H,6,7)
InChIKeyWOVRNKNHCNUBDU-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.41
Rot. Bonds2

About 8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155825460) has the molecular formula C15H20F3N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155825460
Molecular FormulaC15H20F3N3O3S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC Name8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCC2(CCCN(Cc3nccs3)C2)N1
InChIInChI=1S/C13H19N3OS.C2HF3O2/c17-11-3-1-4-13(15-11)5-2-7-16(10-13)9-12-14-6-8-18-12;3-2(4,5)1(6)7/h6,8H,1-5,7,9-10H2,(H,15,17);(H,6,7)
InChIKeyWOVRNKNHCNUBDU-UHFFFAOYSA-N
XLogP2.41
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 118742900
1-Methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742899
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
1-Prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155829877
(5S,10S)-10-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155833245
(3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155834109
N-propan-2-yl-2-[(1S,5R)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155841106
9-(1,3-Thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155854009
4-(1,3-Thiazol-2-ylmethyl)-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64965909
3,3-Dimethyl-4-(1,3-thiazol-2-ylmethyl)-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 80326065

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155825460) is 8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCC2(CCCN(Cc3nccs3)C2)N1.
What is the InChIKey of 8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WOVRNKNHCNUBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS.C2HF3O2/c17-11-3-1-4-13(15-11)5-2-7-16(10-13)9-12-14-6-8-18-12;3-2(4,5)1(6)7/h6,8H,1-5,7,9-10H2,(H,15,17);(H,6,7).
What are the key properties of 8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 379.40 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).