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

C20H29F6N3O5S — CID 155855372

IUPAC11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCOCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3OS.2C2HF3O2/c1-14(2)19-7-8-20-13-16(12-19)4-3-6-18(11-16)10-15-17-5-9-21-15;2*3-2(4,5)1(6)7/h5,9,14H,3-4,6-8,10-13H2,1-2H3;2*(H,6,7)
InChIKeyBKNZDPNCVLWDPY-UHFFFAOYSA-N
MW537.52 g/mol
LogP3.73
Rot. Bonds3

About 11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155855372) has the molecular formula C20H29F6N3O5S and a molecular weight of 537.52 g/mol. Its IUPAC name is 11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155855372
Molecular FormulaC20H29F6N3O5S
Molecular Weight537.52 g/mol
Exact Mass537.17
IUPAC Name11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCOCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3OS.2C2HF3O2/c1-14(2)19-7-8-20-13-16(12-19)4-3-6-18(11-16)10-15-17-5-9-21-15;2*3-2(4,5)1(6)7/h5,9,14H,3-4,6-8,10-13H2,1-2H3;2*(H,6,7)
InChIKeyBKNZDPNCVLWDPY-UHFFFAOYSA-N
XLogP3.73
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155855372) is 11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CCOCC2(CCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BKNZDPNCVLWDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS.2C2HF3O2/c1-14(2)19-7-8-20-13-16(12-19)4-3-6-18(11-16)10-15-17-5-9-21-15;2*3-2(4,5)1(6)7/h5,9,14H,3-4,6-8,10-13H2,1-2H3;2*(H,6,7).
What are the key properties of 11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 537.52 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155855372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).