cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid

C20H28F3N3O4S — CID 155855258

IUPACcyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCCC3(C2)CN(C(=O)C2CCC2)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-19-16(11-24-14)10-20-7-3-6-18(12-20)13-21(8-9-23-18)17(22)15-4-2-5-15;3-2(4,5)1(6)7/h11,15H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyYPINXBPXPKLPOJ-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.08
Rot. Bonds3

About cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid

cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155855258) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155855258
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Namecyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCCC3(C2)CN(C(=O)C2CCC2)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-19-16(11-24-14)10-20-7-3-6-18(12-20)13-21(8-9-23-18)17(22)15-4-2-5-15;3-2(4,5)1(6)7/h11,15H,2-10,12-13H2,1H3;(H,6,7)
InChIKeyYPINXBPXPKLPOJ-UHFFFAOYSA-N
XLogP3.08
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;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 cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 155855258) is cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCCC3(C2)CN(C(=O)C2CCC2)CCO3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YPINXBPXPKLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-14-19-16(11-24-14)10-20-7-3-6-18(12-20)13-21(8-9-23-18)17(22)15-4-2-5-15;3-2(4,5)1(6)7/h11,15H,2-10,12-13H2,1H3;(H,6,7).
What are the key properties of cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).