(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C17H22F5N3O4S — CID 67292751

IUPAC(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nc(C(=O)N2CC(F)(F)OC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21F2N3O2S.C2HF3O2/c1-10(2)12-19-11(7-23-12)13(21)20-8-14(3-5-18-6-4-14)22-15(16,17)9-20;3-2(4,5)1(6)7/h7,10,18H,3-6,8-9H2,1-2H3;(H,6,7)
InChIKeyVNSWURLZNFQIRM-UHFFFAOYSA-N
MW459.44 g/mol
LogP3.09
Rot. Bonds2

About (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 67292751) has the molecular formula C17H22F5N3O4S and a molecular weight of 459.44 g/mol. Its IUPAC name is (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID67292751
Molecular FormulaC17H22F5N3O4S
Molecular Weight459.44 g/mol
Exact Mass459.13
IUPAC Name(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nc(C(=O)N2CC(F)(F)OC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21F2N3O2S.C2HF3O2/c1-10(2)12-19-11(7-23-12)13(21)20-8-14(3-5-18-6-4-14)22-15(16,17)9-20;3-2(4,5)1(6)7/h7,10,18H,3-6,8-9H2,1-2H3;(H,6,7)
InChIKeyVNSWURLZNFQIRM-UHFFFAOYSA-N
XLogP3.09
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 67292751) is (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)c1nc(C(=O)N2CC(F)(F)OC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VNSWURLZNFQIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2S.C2HF3O2/c1-10(2)12-19-11(7-23-12)13(21)20-8-14(3-5-18-6-4-14)22-15(16,17)9-20;3-2(4,5)1(6)7/h7,10,18H,3-6,8-9H2,1-2H3;(H,6,7).
What are the key properties of (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.44 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67292751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).