4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C19H28F3N3O5S — CID 155825875

IUPAC4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCCC2(CCN(S(=O)(=O)C3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-13-16(14(2)23-18-13)10-19-8-3-6-17(11-19)7-9-20(12-17)24(21,22)15-4-5-15;3-2(4,5)1(6)7/h15H,3-12H2,1-2H3;(H,6,7)
InChIKeyVLLAWPWTDWZIQM-UHFFFAOYSA-N
MW467.51 g/mol
LogP2.70
Rot. Bonds4

About 4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155825875) has the molecular formula C19H28F3N3O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155825875
Molecular FormulaC19H28F3N3O5S
Molecular Weight467.51 g/mol
Exact Mass467.17
IUPAC Name4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCCC2(CCN(S(=O)(=O)C3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-13-16(14(2)23-18-13)10-19-8-3-6-17(11-19)7-9-20(12-17)24(21,22)15-4-5-15;3-2(4,5)1(6)7/h15H,3-12H2,1-2H3;(H,6,7)
InChIKeyVLLAWPWTDWZIQM-UHFFFAOYSA-N
XLogP2.70
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155825875) is 4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCCC2(CCN(S(=O)(=O)C3CC3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is VLLAWPWTDWZIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.C2HF3O2/c1-13-16(14(2)23-18-13)10-19-8-3-6-17(11-19)7-9-20(12-17)24(21,22)15-4-5-15;3-2(4,5)1(6)7/h15H,3-12H2,1-2H3;(H,6,7).
What are the key properties of 4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 467.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).