9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O6S — CID 155849931

IUPAC9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOC3(CCN(CC4CCOCC4)CC3)C2)n1
InChIInChI=1S/C18H29N3O2S.2C2HF3O2/c1-9-22-10-2-16(1)13-20-6-3-18(4-7-20)15-21(8-11-23-18)14-17-19-5-12-24-17;2*3-2(4,5)1(6)7/h5,12,16H,1-4,6-11,13-15H2;2*(H,6,7)
InChIKeyBVAWTLBKPKCUQW-UHFFFAOYSA-N
MW579.56 g/mol
LogP3.50
Rot. Bonds4

About 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849931) has the molecular formula C22H31F6N3O6S and a molecular weight of 579.56 g/mol. Its IUPAC name is 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849931
Molecular FormulaC22H31F6N3O6S
Molecular Weight579.56 g/mol
Exact Mass579.18
IUPAC Name9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOC3(CCN(CC4CCOCC4)CC3)C2)n1
InChIInChI=1S/C18H29N3O2S.2C2HF3O2/c1-9-22-10-2-16(1)13-20-6-3-18(4-7-20)15-21(8-11-23-18)14-17-19-5-12-24-17;2*3-2(4,5)1(6)7/h5,12,16H,1-4,6-11,13-15H2;2*(H,6,7)
InChIKeyBVAWTLBKPKCUQW-UHFFFAOYSA-N
XLogP3.50
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155849931) is 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOC3(CCN(CC4CCOCC4)CC3)C2)n1.
What is the InChIKey of 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BVAWTLBKPKCUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S.2C2HF3O2/c1-9-22-10-2-16(1)13-20-6-3-18(4-7-20)15-21(8-11-23-18)14-17-19-5-12-24-17;2*3-2(4,5)1(6)7/h5,12,16H,1-4,6-11,13-15H2;2*(H,6,7).
What are the key properties of 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.56 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).