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

C20H28F3N3O5S — CID 155849465

IUPACoxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3S.C2HF3O2/c22-17(15-1-9-23-10-2-15)21-6-3-18(4-7-21)14-20(8-11-24-18)13-16-19-5-12-25-16;3-2(4,5)1(6)7/h5,12,15H,1-4,6-11,13-14H2;(H,6,7)
InChIKeyNVMTWSVNFACLPO-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.40
Rot. Bonds3

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

oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155849465) has the molecular formula C20H28F3N3O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155849465
Molecular FormulaC20H28F3N3O5S
Molecular Weight479.52 g/mol
Exact Mass479.17
IUPAC Nameoxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOCC1)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3S.C2HF3O2/c22-17(15-1-9-23-10-2-15)21-6-3-18(4-7-21)14-20(8-11-24-18)13-16-19-5-12-25-16;3-2(4,5)1(6)7/h5,12,15H,1-4,6-11,13-14H2;(H,6,7)
InChIKeyNVMTWSVNFACLPO-UHFFFAOYSA-N
XLogP2.40
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10858373, Example 19
CID 135251273
Oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97370622
Oxolan-3-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 118741024
4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743672
4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743952
4-(Cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744209
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
[(3aS,4S,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021627
(1-Fluorocyclopropyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131684991
(1-Fluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131684999
(3,3-Difluorocyclobutyl)-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131685043
4-Methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155825744

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155849465) is oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CCOCC1)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NVMTWSVNFACLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.C2HF3O2/c22-17(15-1-9-23-10-2-15)21-6-3-18(4-7-21)14-20(8-11-24-18)13-16-19-5-12-25-16;3-2(4,5)1(6)7/h5,12,15H,1-4,6-11,13-14H2;(H,6,7).
What are the key properties of oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 479.52 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).