1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

C16H22F3N3O2S — CID 158331133

IUPAC1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCN(Cc3nccs3)C2)CC1)C(F)(F)F
InChIInChI=1S/C16H22F3N3O2S/c1-12(16(17,18)19)24-14(23)22-7-3-15(4-8-22)2-6-21(11-15)10-13-20-5-9-25-13/h5,9,12H,2-4,6-8,10-11H2,1H3
InChIKeyYLOWPNAZZZTSGM-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.52
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 158331133) has the molecular formula C16H22F3N3O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID158331133
Molecular FormulaC16H22F3N3O2S
Molecular Weight377.43 g/mol
Exact Mass377.14
IUPAC Name1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCN(Cc3nccs3)C2)CC1)C(F)(F)F
InChIInChI=1S/C16H22F3N3O2S/c1-12(16(17,18)19)24-14(23)22-7-3-15(4-8-22)2-6-21(11-15)10-13-20-5-9-25-13/h5,9,12H,2-4,6-8,10-11H2,1H3
InChIKeyYLOWPNAZZZTSGM-UHFFFAOYSA-N
XLogP3.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

US10858373, Example 19
CID 135251273
US11142526, Example 66
CID 137533106
methyl (5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3233568
Methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3234369
3-Methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70782939
2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743510
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743530
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
4-Fluoro-4-thiazol-2-yl-piperidine-1-carboxylic acid tert-butyl ester
CID 57423797
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 126502914
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 155092046

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 158331133) is 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(OC(=O)N1CCC2(CCN(Cc3nccs3)C2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is YLOWPNAZZZTSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2S/c1-12(16(17,18)19)24-14(23)22-7-3-15(4-8-22)2-6-21(11-15)10-13-20-5-9-25-13/h5,9,12H,2-4,6-8,10-11H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 377.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 158331133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).