1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

C19H22F3N3O3S2 — CID 118745455

IUPAC1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C17H21N3OS2.C2HF3O2/c21-16(15-11-22-13-18-15)20-8-5-17(12-20)3-6-19(7-4-17)10-14-2-1-9-23-14;3-2(4,5)1(6)7/h1-2,9,11,13H,3-8,10,12H2;(H,6,7)
InChIKeyYHJLNHQEQKDGTF-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.97
Rot. Bonds3

About 1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745455) has the molecular formula C19H22F3N3O3S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118745455
Molecular FormulaC19H22F3N3O3S2
Molecular Weight461.53 g/mol
Exact Mass461.11
IUPAC Name1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C17H21N3OS2.C2HF3O2/c21-16(15-11-22-13-18-15)20-8-5-17(12-20)3-6-19(7-4-17)10-14-2-1-9-23-14;3-2(4,5)1(6)7/h1-2,9,11,13H,3-8,10,12H2;(H,6,7)
InChIKeyYHJLNHQEQKDGTF-UHFFFAOYSA-N
XLogP3.97
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-({5-[1-(1,3-Thiazol-4-ylcarbonyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)thiomorpholine
CID 45244037
[2-[(5-Methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone
CID 97369833
1,3-Thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 97369931
1,3-Thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118743680
[2-[(5-Methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744179
2-[(2,5-Difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 177117709
3-Fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258280
(3S,4S)-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950973
1-(2-Thiophen-2-yl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121651614
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 128974460
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 129006478
[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(4-methylthiophen-2-yl)methanone
CID 131691279

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(Cc3cccs3)CC2)C1.
What is the InChIKey of 1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YHJLNHQEQKDGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2.C2HF3O2/c21-16(15-11-22-13-18-15)20-8-5-17(12-20)3-6-19(7-4-17)10-14-2-1-9-23-14;3-2(4,5)1(6)7/h1-2,9,11,13H,3-8,10,12H2;(H,6,7).
What are the key properties of 1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.53 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).