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

C21H26F6N4O6S2 — CID 155825382

IUPAC8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCOCC3(C2)CN(Cc2nccs2)CCO3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S2.2C2HF3O2/c1-14-19-15(10-25-14)8-20-3-5-22-13-17(11-20)12-21(4-6-23-17)9-16-18-2-7-24-16;2*3-2(4,5)1(6)7/h2,7,10H,3-6,8-9,11-13H2,1H3;2*(H,6,7)
InChIKeyWOPZKTPSIIZMIW-UHFFFAOYSA-N
MW608.58 g/mol
LogP3.28
Rot. Bonds4

About 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825382) has the molecular formula C21H26F6N4O6S2 and a molecular weight of 608.58 g/mol. Its IUPAC name is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825382
Molecular FormulaC21H26F6N4O6S2
Molecular Weight608.58 g/mol
Exact Mass608.12
IUPAC Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCOCC3(C2)CN(Cc2nccs2)CCO3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S2.2C2HF3O2/c1-14-19-15(10-25-14)8-20-3-5-22-13-17(11-20)12-21(4-6-23-17)9-16-18-2-7-24-16;2*3-2(4,5)1(6)7/h2,7,10H,3-6,8-9,11-13H2,1H3;2*(H,6,7)
InChIKeyWOPZKTPSIIZMIW-UHFFFAOYSA-N
XLogP3.28
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155825382) is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-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-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCOCC3(C2)CN(Cc2nccs2)CCO3)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-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WOPZKTPSIIZMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2.2C2HF3O2/c1-14-19-15(10-25-14)8-20-3-5-22-13-17(11-20)12-21(4-6-23-17)9-16-18-2-7-24-16;2*3-2(4,5)1(6)7/h2,7,10H,3-6,8-9,11-13H2,1H3;2*(H,6,7).
What are the key properties of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 608.58 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).