8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O6S2 — CID 155831874

IUPAC8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOC3(COCCN(Cc4csc(C)n4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2S2.2C2HF3O2/c1-15-3-4-18(26-15)10-22-6-8-24-19(13-22)12-21(5-7-23-14-19)9-17-11-25-16(2)20-17;2*3-2(4,5)1(6)7/h3-4,11H,5-10,12-14H2,1-2H3;2*(H,6,7)
InChIKeyBGIBEWUSTVKLMJ-UHFFFAOYSA-N
MW621.62 g/mol
LogP4.19
Rot. Bonds4

About 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831874) has the molecular formula C23H29F6N3O6S2 and a molecular weight of 621.62 g/mol. Its IUPAC name is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831874
Molecular FormulaC23H29F6N3O6S2
Molecular Weight621.62 g/mol
Exact Mass621.14
IUPAC Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOC3(COCCN(Cc4csc(C)n4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2S2.2C2HF3O2/c1-15-3-4-18(26-15)10-22-6-8-24-19(13-22)12-21(5-7-23-14-19)9-17-11-25-16(2)20-17;2*3-2(4,5)1(6)7/h3-4,11H,5-10,12-14H2,1-2H3;2*(H,6,7)
InChIKeyBGIBEWUSTVKLMJ-UHFFFAOYSA-N
XLogP4.19
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(5-Methylthiophen-2-yl)-8-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118744322
(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
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155825436
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
5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155838700
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
5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155847872
4-[(4-Fluorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155852514
3-(2-Methyl-1,3-thiazol-4-yl)-4-(thiophen-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid
CID 155853484
(6R)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373069
(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373070

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155831874) is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCOC3(COCCN(Cc4csc(C)n4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BGIBEWUSTVKLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2.2C2HF3O2/c1-15-3-4-18(26-15)10-22-6-8-24-19(13-22)12-21(5-7-23-14-19)9-17-11-25-16(2)20-17;2*3-2(4,5)1(6)7/h3-4,11H,5-10,12-14H2,1-2H3;2*(H,6,7).
What are the key properties of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 621.62 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(5-methylthiophen-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).