10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O5S2 — CID 155823789

IUPAC10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3OS2.2C2HF3O2/c1-15-2-3-16(24-15)10-21-7-8-22-14-18(13-21)4-6-20(12-18)11-17-19-5-9-23-17;2*3-2(4,5)1(6)7/h2-3,5,9H,4,6-8,10-14H2,1H3;2*(H,6,7)
InChIKeySWDODXHKAGKRIS-UHFFFAOYSA-N
MW591.60 g/mol
LogP4.50
Rot. Bonds4

About 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823789) has the molecular formula C22H27F6N3O5S2 and a molecular weight of 591.60 g/mol. Its IUPAC name is 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823789
Molecular FormulaC22H27F6N3O5S2
Molecular Weight591.60 g/mol
Exact Mass591.13
IUPAC Name10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3OS2.2C2HF3O2/c1-15-2-3-16(24-15)10-21-7-8-22-14-18(13-21)4-6-20(12-18)11-17-19-5-9-23-17;2*3-2(4,5)1(6)7/h2-3,5,9H,4,6-8,10-14H2,1H3;2*(H,6,7)
InChIKeySWDODXHKAGKRIS-UHFFFAOYSA-N
XLogP4.50
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[(4-Fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745802
(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
10-(1,3-Thiazol-2-ylmethyl)-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155824902
10-(Pyridin-4-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155825157
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
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
9-[(5-Methylthiophen-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829445
4-(1,3-Thiazol-2-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155841187
2-[[2-[(5-Methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155845548
[2-(1,3-Thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155850138
2-[[9-[(5-Methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155850188
2-(1,3-Thiazol-2-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155860261

Frequently Asked Questions

What is the IUPAC name of 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155823789) is 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SWDODXHKAGKRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS2.2C2HF3O2/c1-15-2-3-16(24-15)10-21-7-8-22-14-18(13-21)4-6-20(12-18)11-17-19-5-9-23-17;2*3-2(4,5)1(6)7/h2-3,5,9H,4,6-8,10-14H2,1H3;2*(H,6,7).
What are the key properties of 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 591.60 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(5-methylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).