pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

C19H27F3N4O3S — CID 155826703

IUPACpyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4OS.C2HF3O2/c22-16(20-8-1-2-9-20)21-10-5-17(14-21)4-3-7-19(13-17)12-15-18-6-11-23-15;3-2(4,5)1(6)7/h6,11H,1-5,7-10,12-14H2;(H,6,7)
InChIKeyMSQCEPORPORAGC-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.28
Rot. Bonds2

About pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155826703) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155826703
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Namepyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4OS.C2HF3O2/c22-16(20-8-1-2-9-20)21-10-5-17(14-21)4-3-7-19(13-17)12-15-18-6-11-23-15;3-2(4,5)1(6)7/h6,11H,1-5,7-10,12-14H2;(H,6,7)
InChIKeyMSQCEPORPORAGC-UHFFFAOYSA-N
XLogP3.28
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-Thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 118743184
2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743510
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743530
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
3-Ethyl-13-methylsulfonyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155824415
2-[[2-(1,3-Thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829817
N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155831927
1,1-Dimethyl-3-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155832084
2-(Cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155833533
1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836833
2-[[2-(3-Methylbutyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155839986

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155826703) is pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1CCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MSQCEPORPORAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS.C2HF3O2/c22-16(20-8-1-2-9-20)21-10-5-17(14-21)4-3-7-19(13-17)12-15-18-6-11-23-15;3-2(4,5)1(6)7/h6,11H,1-5,7-10,12-14H2;(H,6,7).
What are the key properties of pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).