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

C21H25F3N4O4S2 — CID 155842182

IUPAC1-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
SMILESCc1nc(CN2CCN(C)C3(CCN(C(=O)c4cccs4)CC3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2S2.C2HF3O2/c1-14-20-15(13-27-14)12-23-10-9-21(2)19(18(23)25)5-7-22(8-6-19)17(24)16-4-3-11-26-16;3-2(4,5)1(6)7/h3-4,11,13H,5-10,12H2,1-2H3;(H,6,7)
InChIKeyZRABWBNJRQZHGM-UHFFFAOYSA-N
MW518.58 g/mol
LogP3.10
Rot. Bonds3

About 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

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 (PubChem CID 155842182) has the molecular formula C21H25F3N4O4S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID155842182
Molecular FormulaC21H25F3N4O4S2
Molecular Weight518.58 g/mol
Exact Mass518.13
IUPAC Name1-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
SMILESCc1nc(CN2CCN(C)C3(CCN(C(=O)c4cccs4)CC3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2S2.C2HF3O2/c1-14-20-15(13-27-14)12-23-10-9-21(2)19(18(23)25)5-7-22(8-6-19)17(24)16-4-3-11-26-16;3-2(4,5)1(6)7/h3-4,11,13H,5-10,12H2,1-2H3;(H,6,7)
InChIKeyZRABWBNJRQZHGM-UHFFFAOYSA-N
XLogP3.10
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[4-[(2-Methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 38470283
{4-[(4-Methyl-1,3-thiazol-2-yl)methyl]-1-piperazinyl}(2-thienyl)methanone
CID 29697835
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
2,2,2-Trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 87353086
[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-[5-(2,2,2-trifluoroacetyl)thiophene-2-carbonyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87353087
2,2,2-Trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 171926058
[4-[(2-Tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone
CID 86898483
3-(difluoromethylsulfanyl)-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]thiophene-2-carboxamide
CID 86936327
[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
N-methyl-N-(3-piperidin-1-ylpropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154886933
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155830466
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CN2CCN(C)C3(CCN(C(=O)c4cccs4)CC3)C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZRABWBNJRQZHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2.C2HF3O2/c1-14-20-15(13-27-14)12-23-10-9-21(2)19(18(23)25)5-7-22(8-6-19)17(24)16-4-3-11-26-16;3-2(4,5)1(6)7/h3-4,11,13H,5-10,12H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 518.58 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155842182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).