[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H24F3N3O3S2 — CID 155842538

IUPAC[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C18H23N3OS2.C2HF3O2/c22-17(15-2-1-12-23-15)21-10-5-18(6-11-21)3-8-20(9-4-18)14-16-19-7-13-24-16;3-2(4,5)1(6)7/h1-2,7,12-13H,3-6,8-11,14H2;(H,6,7)
InChIKeyQWTWAWPCHVZGFA-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.36
Rot. Bonds3

About [9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842538) has the molecular formula C20H24F3N3O3S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is [9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155842538
Molecular FormulaC20H24F3N3O3S2
Molecular Weight475.56 g/mol
Exact Mass475.12
IUPAC Name[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C18H23N3OS2.C2HF3O2/c22-17(15-2-1-12-23-15)21-10-5-18(6-11-21)3-8-20(9-4-18)14-16-19-7-13-24-16;3-2(4,5)1(6)7/h1-2,7,12-13H,3-6,8-11,14H2;(H,6,7)
InChIKeyQWTWAWPCHVZGFA-UHFFFAOYSA-N
XLogP4.36
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-Thiazol-2-yl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 18138952
1,3-Thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745455
2-(Pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823920
2-[[2-(Thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155825350
[8-[(5-Methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155833338
[4-(1,3-Thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837012
Pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155840940
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155842182
2-[[2-[(5-Methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155845548
1,3-Thiazol-4-yl-[9-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849384
[2-(1,3-Thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155850138
2-[[9-[(5-Methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155850188

Frequently Asked Questions

What is the IUPAC name of [9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155842538) is [9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC2(CCN(Cc3nccs3)CC2)CC1.
What is the InChIKey of [9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QWTWAWPCHVZGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2.C2HF3O2/c22-17(15-2-1-12-23-15)21-10-5-18(6-11-21)3-8-20(9-4-18)14-16-19-7-13-24-16;3-2(4,5)1(6)7/h1-2,7,12-13H,3-6,8-11,14H2;(H,6,7).
What are the key properties of [9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 475.56 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).