2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C25H31F6N3O5S — CID 155849197

IUPAC2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3OS.2C2HF3O2/c1-25-19-4-2-3-18(15-19)16-23-10-5-21(6-11-23)7-12-24(13-8-21)17-20-22-9-14-26-20;2*3-2(4,5)1(6)7/h2-4,9,14-15H,5-8,10-13,16-17H2,1H3;2*(H,6,7)
InChIKeyXKUKRBKJHMQPTB-UHFFFAOYSA-N
MW599.59 g/mol
LogP5.30
Rot. Bonds5

About 2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849197) has the molecular formula C25H31F6N3O5S and a molecular weight of 599.59 g/mol. Its IUPAC name is 2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849197
Molecular FormulaC25H31F6N3O5S
Molecular Weight599.59 g/mol
Exact Mass599.19
IUPAC Name2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3OS.2C2HF3O2/c1-25-19-4-2-3-18(15-19)16-23-10-5-21(6-11-23)7-12-24(13-8-21)17-20-22-9-14-26-20;2*3-2(4,5)1(6)7/h2-4,9,14-15H,5-8,10-13,16-17H2,1H3;2*(H,6,7)
InChIKeyXKUKRBKJHMQPTB-UHFFFAOYSA-N
XLogP5.30
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[8-[(2-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155840733
8-[(3-methoxyphenyl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849573
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
(2S)-6-[(3-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 129475932
8-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171692683
3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852908
2-[[4-[6-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155831637
2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155825136
2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171692594
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
7-[(3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97374489

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155849197) is 2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XKUKRBKJHMQPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS.2C2HF3O2/c1-25-19-4-2-3-18(15-19)16-23-10-5-21(6-11-23)7-12-24(13-8-21)17-20-22-9-14-26-20;2*3-2(4,5)1(6)7/h2-4,9,14-15H,5-8,10-13,16-17H2,1H3;2*(H,6,7).
What are the key properties of 2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).