N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid

C19H28F3N3O4S — CID 155828139

IUPACN-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1CCC2(CCN(Cc3nccs3)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-13(2)19-16(21)14-3-4-17(12-22-14)5-8-20(9-6-17)11-15-18-7-10-23-15;3-2(4,5)1(6)7/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3,(H,19,21);(H,6,7)
InChIKeyWIXKHYXZFWJQLW-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.06
Rot. Bonds4

About N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid

N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828139) has the molecular formula C19H28F3N3O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828139
Molecular FormulaC19H28F3N3O4S
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC NameN-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1CCC2(CCN(Cc3nccs3)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-13(2)19-16(21)14-3-4-17(12-22-14)5-8-20(9-6-17)11-15-18-7-10-23-15;3-2(4,5)1(6)7/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3,(H,19,21);(H,6,7)
InChIKeyWIXKHYXZFWJQLW-UHFFFAOYSA-N
XLogP3.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155828139) is N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)C1CCC2(CCN(Cc3nccs3)CC2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WIXKHYXZFWJQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.C2HF3O2/c1-13(2)19-16(21)14-3-4-17(12-22-14)5-8-20(9-6-17)11-15-18-7-10-23-15;3-2(4,5)1(6)7/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3,(H,19,21);(H,6,7).
What are the key properties of N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid?
N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 451.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-9-(1,3-thiazol-2-ylmethyl)-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).