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)

C22H27F6N3O6S2 — CID 155825436

IUPAC8-[(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)
SMILESCc1nc(CN2CCOCC3(CN(Cc4ccsc4)CCO3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2S2.2C2HF3O2/c1-15-19-17(11-25-15)9-21-3-5-22-14-18(13-21)12-20(4-6-23-18)8-16-2-7-24-10-16;2*3-2(4,5)1(6)7/h2,7,10-11H,3-6,8-9,12-14H2,1H3;2*(H,6,7)
InChIKeyAFQIJZAAJCOFIL-UHFFFAOYSA-N
MW607.60 g/mol
LogP3.88
Rot. Bonds4

About 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)

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) (PubChem CID 155825436) has the molecular formula C22H27F6N3O6S2 and a molecular weight of 607.60 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name8-[(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)
PubChem CID155825436
Molecular FormulaC22H27F6N3O6S2
Molecular Weight607.60 g/mol
Exact Mass607.12
IUPAC Name8-[(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)
SMILESCc1nc(CN2CCOCC3(CN(Cc4ccsc4)CCO3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O2S2.2C2HF3O2/c1-15-19-17(11-25-15)9-21-3-5-22-14-18(13-21)12-20(4-6-23-18)8-16-2-7-24-10-16;2*3-2(4,5)1(6)7/h2,7,10-11H,3-6,8-9,12-14H2,1H3;2*(H,6,7)
InChIKeyAFQIJZAAJCOFIL-UHFFFAOYSA-N
XLogP3.88
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.60
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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Related Compounds

5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743642
(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023570
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
2-Methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155854719
(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373073
(6R)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373074
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131639811

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1nc(CN2CCOCC3(CN(Cc4ccsc4)CCO3)C2)cs1.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-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AFQIJZAAJCOFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2.2C2HF3O2/c1-15-19-17(11-25-15)9-21-3-5-22-14-18(13-21)12-20(4-6-23-18)8-16-2-7-24-10-16;2*3-2(4,5)1(6)7/h2,7,10-11H,3-6,8-9,12-14H2,1H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 607.60 g/mol, XLogP of 3.88, 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-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).