1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C16H19F6N3O3S — CID 135251273

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C16H19F6N3O3S/c17-15(18,19)12(16(20,21)22)28-13(26)25-4-1-14(2-5-25)10-24(6-7-27-14)9-11-23-3-8-29-11/h3,8,12H,1-2,4-7,9-10H2
InChIKeyOQIMYDSTKYBGPR-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.44
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 135251273) has the molecular formula C16H19F6N3O3S and a molecular weight of 447.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID135251273
Molecular FormulaC16H19F6N3O3S
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1nccs1)CCO2
InChIInChI=1S/C16H19F6N3O3S/c17-15(18,19)12(16(20,21)22)28-13(26)25-4-1-14(2-5-25)10-24(6-7-27-14)9-11-23-3-8-29-11/h3,8,12H,1-2,4-7,9-10H2
InChIKeyOQIMYDSTKYBGPR-UHFFFAOYSA-N
XLogP3.44
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

US11142526, Example 66
CID 137533106
4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471418
4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743673
3-Methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70782939
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
1,1,1,3,3,3-Hexafluoropropan-2-yl 6-(1,3-thiazol-2-ylmethyl)-1,6-diazacycloundecane-1-carboxylate
CID 169998176
2-Methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97372277
(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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 135251273) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1nccs1)CCO2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is OQIMYDSTKYBGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6N3O3S/c17-15(18,19)12(16(20,21)22)28-13(26)25-4-1-14(2-5-25)10-24(6-7-27-14)9-11-23-3-8-29-11/h3,8,12H,1-2,4-7,9-10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 447.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135251273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).