oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid

C21H30F3N3O4S — CID 118745135

IUPACoxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2S.C2HF3O2/c23-18(16-1-12-24-13-2-16)22-10-5-19(6-11-22)3-8-21(9-4-19)15-17-20-7-14-25-17;3-2(4,5)1(6)7/h7,14,16H,1-6,8-13,15H2;(H,6,7)
InChIKeyMILRFXAQVPCWHH-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.41
Rot. Bonds3

About oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid

oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745135) has the molecular formula C21H30F3N3O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118745135
Molecular FormulaC21H30F3N3O4S
Molecular Weight477.55 g/mol
Exact Mass477.19
IUPAC Nameoxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2S.C2HF3O2/c23-18(16-1-12-24-13-2-16)22-10-5-19(6-11-22)3-8-21(9-4-19)15-17-20-7-14-25-17;3-2(4,5)1(6)7/h7,14,16H,1-6,8-13,15H2;(H,6,7)
InChIKeyMILRFXAQVPCWHH-UHFFFAOYSA-N
XLogP3.41
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 118745135) is oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CCOCC1)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MILRFXAQVPCWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.C2HF3O2/c23-18(16-1-12-24-13-2-16)22-10-5-19(6-11-22)3-8-21(9-4-19)15-17-20-7-14-25-17;3-2(4,5)1(6)7/h7,14,16H,1-6,8-13,15H2;(H,6,7).
What are the key properties of oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 477.55 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).