N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C20H24F3N3O4S2 — CID 155826085

IUPACN-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)CC(NC(=O)c2cccs2)CO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S2.C2HF3O2/c1-13-19-15(12-25-13)10-21-6-4-18(5-7-21)9-14(11-23-18)20-17(22)16-3-2-8-24-16;3-2(4,5)1(6)7/h2-3,8,12,14H,4-7,9-11H2,1H3,(H,20,22);(H,6,7)
InChIKeyVGTHUZFDLFPTPZ-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.70
Rot. Bonds4

About N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826085) has the molecular formula C20H24F3N3O4S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826085
Molecular FormulaC20H24F3N3O4S2
Molecular Weight491.56 g/mol
Exact Mass491.12
IUPAC NameN-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)CC(NC(=O)c2cccs2)CO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S2.C2HF3O2/c1-13-19-15(12-25-13)10-21-6-4-18(5-7-21)9-14(11-23-18)20-17(22)16-3-2-8-24-16;3-2(4,5)1(6)7/h2-3,8,12,14H,4-7,9-11H2,1H3,(H,20,22);(H,6,7)
InChIKeyVGTHUZFDLFPTPZ-UHFFFAOYSA-N
XLogP3.70
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155826085) is N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CC2)CC(NC(=O)c2cccs2)CO3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VGTHUZFDLFPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2.C2HF3O2/c1-13-19-15(12-25-13)10-21-6-4-18(5-7-21)9-14(11-23-18)20-17(22)16-3-2-8-24-16;3-2(4,5)1(6)7/h2-3,8,12,14H,4-7,9-11H2,1H3,(H,20,22);(H,6,7).
What are the key properties of N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 491.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).