2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C17H18FN3OS — CID 170787282

IUPAC2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CC2(CN(Cc3cscn3)C2)C1
InChIInChI=1S/C17H18FN3OS/c18-14-3-1-13(2-4-14)5-16(22)21-10-17(11-21)8-20(9-17)6-15-7-23-12-19-15/h1-4,7,12H,5-6,8-11H2
InChIKeyQIGSFBURUBBGHA-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.17
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 170787282) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
PubChem CID170787282
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CC2(CN(Cc3cscn3)C2)C1
InChIInChI=1S/C17H18FN3OS/c18-14-3-1-13(2-4-14)5-16(22)21-10-17(11-21)8-20(9-17)6-15-7-23-12-19-15/h1-4,7,12H,5-6,8-11H2
InChIKeyQIGSFBURUBBGHA-UHFFFAOYSA-N
XLogP2.17
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[(2-chlorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(4-fluorophenyl)ethanone
CID 170787411
1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-(4-fluorophenyl)ethanone
CID 170787296
2-(4-chlorophenyl)-1-[6-[(3,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 170787318
2-(4-fluorophenyl)-1-[6-[2-(3-fluorophenyl)ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 170787422
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(4-fluorophenyl)ethanone
CID 82038211
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
CID 141149207
(4-ethylphenyl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 47025132
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
4-[[4-(difluoromethylidene)piperidin-1-yl]methyl]-1,3-thiazole
CID 126834123
methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate
CID 170787480
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
4-[2-(1,3-thiazol-4-yl)acetyl]piperazin-2-one
CID 110475971

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 170787282) is 2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CC2(CN(Cc3cscn3)C2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is QIGSFBURUBBGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c18-14-3-1-13(2-4-14)5-16(22)21-10-17(11-21)8-20(9-17)6-15-7-23-12-19-15/h1-4,7,12H,5-6,8-11H2.
What are the key properties of 2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 331.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[6-(1,3-thiazol-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 170787282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).