2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C20H23F6N3O4S2 — CID 155847276

IUPAC2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(C2)CN(Cc2cccs2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3S2.2C2HF3O2/c1-13-17-14(9-21-13)7-18-5-4-16(10-18)11-19(12-16)8-15-3-2-6-20-15;2*3-2(4,5)1(6)7/h2-3,6,9H,4-5,7-8,10-12H2,1H3;2*(H,6,7)
InChIKeyLDZZXFASRPUYAC-UHFFFAOYSA-N
MW547.54 g/mol
LogP4.49
Rot. Bonds4

About 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847276) has the molecular formula C20H23F6N3O4S2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847276
Molecular FormulaC20H23F6N3O4S2
Molecular Weight547.54 g/mol
Exact Mass547.10
IUPAC Name2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(C2)CN(Cc2cccs2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3S2.2C2HF3O2/c1-13-17-14(9-21-13)7-18-5-4-16(10-18)11-19(12-16)8-15-3-2-6-20-15;2*3-2(4,5)1(6)7/h2-3,6,9H,4-5,7-8,10-12H2,1H3;2*(H,6,7)
InChIKeyLDZZXFASRPUYAC-UHFFFAOYSA-N
XLogP4.49
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[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
(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023391
4-[[2-[(4-Fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155823820
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155824780
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
(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155826722
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155828505
2-Methyl-4-[[2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829079
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155829092
1,3-Thiazol-4-yl-[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829165
1-[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155833697
2-Methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155835145

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155847276) is 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(C2)CN(Cc2cccs2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LDZZXFASRPUYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2.2C2HF3O2/c1-13-17-14(9-21-13)7-18-5-4-16(10-18)11-19(12-16)8-15-3-2-6-20-15;2*3-2(4,5)1(6)7/h2-3,6,9H,4-5,7-8,10-12H2,1H3;2*(H,6,7).
What are the key properties of 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).