(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

C16H20F3N3O4S — CID 155092046

IUPAC(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CCN(C(=O)c1nccs1)C2
InChIInChI=1S/C16H20F3N3O4S/c17-16(18,19)11(9-23)26-14(25)21-5-1-15(2-6-21)3-7-22(10-15)13(24)12-20-4-8-27-12/h4,8,11,23H,1-3,5-7,9-10H2
InChIKeyUJIOPJYYTCBVAQ-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.13
Rot. Bonds3

About (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155092046) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID155092046
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CCN(C(=O)c1nccs1)C2
InChIInChI=1S/C16H20F3N3O4S/c17-16(18,19)11(9-23)26-14(25)21-5-1-15(2-6-21)3-7-22(10-15)13(24)12-20-4-8-27-12/h4,8,11,23H,1-3,5-7,9-10H2
InChIKeyUJIOPJYYTCBVAQ-UHFFFAOYSA-N
XLogP2.13
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 155092046) is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is O=C(OC(CO)C(F)(F)F)N1CCC2(CC1)CCN(C(=O)c1nccs1)C2.
What is the InChIKey of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is UJIOPJYYTCBVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c17-16(18,19)11(9-23)26-14(25)21-5-1-15(2-6-21)3-7-22(10-15)13(24)12-20-4-8-27-12/h4,8,11,23H,1-3,5-7,9-10H2.
What are the key properties of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 407.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155092046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).