[10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate

C16H20F3N3O4S — CID 140543749

IUPAC[10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate
SMILESCc1nc(C(=O)N2CCOC3(CCNCC3OC(=O)C(F)(F)F)CC2)cs1
InChIInChI=1S/C16H20F3N3O4S/c1-10-21-11(9-27-10)13(23)22-5-3-15(25-7-6-22)2-4-20-8-12(15)26-14(24)16(17,18)19/h9,12,20H,2-8H2,1H3
InChIKeyKISORSILNFGFBD-UHFFFAOYSA-N
MW407.41 g/mol
LogP1.52
Rot. Bonds2

About [10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate

[10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate (PubChem CID 140543749) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is [10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate
PubChem CID140543749
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name[10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate
SMILESCc1nc(C(=O)N2CCOC3(CCNCC3OC(=O)C(F)(F)F)CC2)cs1
InChIInChI=1S/C16H20F3N3O4S/c1-10-21-11(9-27-10)13(23)22-5-3-15(25-7-6-22)2-4-20-8-12(15)26-14(24)16(17,18)19/h9,12,20H,2-8H2,1H3
InChIKeyKISORSILNFGFBD-UHFFFAOYSA-N
XLogP1.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate (CID 140543749) is [10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate is Cc1nc(C(=O)N2CCOC3(CCNCC3OC(=O)C(F)(F)F)CC2)cs1.
What is the InChIKey of [10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is KISORSILNFGFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c1-10-21-11(9-27-10)13(23)22-5-3-15(25-7-6-22)2-4-20-8-12(15)26-14(24)16(17,18)19/h9,12,20H,2-8H2,1H3.
What are the key properties of [10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate?
[10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 407.41 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140543749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).