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

C15H20F3N3O4S — CID 66964121

IUPAC(2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-10-15-11(8-19-10)12(17)16-6-7-18-13(9-16)2-4-14-5-3-13;3-2(4,5)1(6)7/h8,14H,2-7,9H2,1H3;(H,6,7)
InChIKeyBVLAWRSJVJWXFW-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.68
Rot. Bonds1

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

(2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 66964121) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID66964121
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name(2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O2S.C2HF3O2/c1-10-15-11(8-19-10)12(17)16-6-7-18-13(9-16)2-4-14-5-3-13;3-2(4,5)1(6)7/h8,14H,2-7,9H2,1H3;(H,6,7)
InChIKeyBVLAWRSJVJWXFW-UHFFFAOYSA-N
XLogP1.68
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 66964121) is (2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)N2CCOC3(CCNCC3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BVLAWRSJVJWXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.C2HF3O2/c1-10-15-11(8-19-10)12(17)16-6-7-18-13(9-16)2-4-14-5-3-13;3-2(4,5)1(6)7/h8,14H,2-7,9H2,1H3;(H,6,7).
What are the key properties of (2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid?
(2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 395.40 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66964121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).