N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C20H29F3N4O4S — CID 155826110

IUPACN-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC2(CCC(CNC(=O)N3CCCC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2S.C2HF3O2/c1-14-16(25-13-20-14)9-21-11-18(12-21)5-4-15(10-24-18)8-19-17(23)22-6-2-3-7-22;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3,(H,19,23);(H,6,7)
InChIKeyJAPNBXPUBJMURB-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.87
Rot. Bonds4

About N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826110) has the molecular formula C20H29F3N4O4S and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826110
Molecular FormulaC20H29F3N4O4S
Molecular Weight478.54 g/mol
Exact Mass478.19
IUPAC NameN-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CC2(CCC(CNC(=O)N3CCCC3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2S.C2HF3O2/c1-14-16(25-13-20-14)9-21-11-18(12-21)5-4-15(10-24-18)8-19-17(23)22-6-2-3-7-22;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3,(H,19,23);(H,6,7)
InChIKeyJAPNBXPUBJMURB-UHFFFAOYSA-N
XLogP2.87
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155826110) is N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC2(CCC(CNC(=O)N3CCCC3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JAPNBXPUBJMURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S.C2HF3O2/c1-14-16(25-13-20-14)9-21-11-18(12-21)5-4-15(10-24-18)8-19-17(23)22-6-2-3-7-22;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3,(H,19,23);(H,6,7).
What are the key properties of N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 478.54 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).