[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H24F3N3O3S — CID 155841410

IUPAC[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(CC3CC3)CC2)C1
InChIInChI=1S/C16H23N3OS.C2HF3O2/c20-15(14-10-21-12-17-14)19-8-5-16(11-19)3-6-18(7-4-16)9-13-1-2-13;3-2(4,5)1(6)7/h10,12-13H,1-9,11H2;(H,6,7)
InChIKeySJDFZBNNRBXJDY-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.11
Rot. Bonds3

About [8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155841410) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is [8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155841410
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(CC3CC3)CC2)C1
InChIInChI=1S/C16H23N3OS.C2HF3O2/c20-15(14-10-21-12-17-14)19-8-5-16(11-19)3-6-18(7-4-16)9-13-1-2-13;3-2(4,5)1(6)7/h10,12-13H,1-9,11H2;(H,6,7)
InChIKeySJDFZBNNRBXJDY-UHFFFAOYSA-N
XLogP3.11
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745113
1,3-Thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745114
1,3-Thiazol-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 63038430
1-(1,3-Thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710328
1,3-Thiazol-4-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 65536303
N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 71983926
[3-[(4,4-Difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110097977
2,2,2-Trifluoro-1-[2-[4-(1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110646169
[2,2-Dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 113760225
1,3-Thiazol-4-yl-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone
CID 121526467
1,3-thiazol-4-yl-[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone
CID 124841261
1,3-thiazol-4-yl-[(9R)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methanone
CID 124841262

Frequently Asked Questions

What is the IUPAC name of [8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155841410) is [8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(CC3CC3)CC2)C1.
What is the InChIKey of [8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SJDFZBNNRBXJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.C2HF3O2/c20-15(14-10-21-12-17-14)19-8-5-16(11-19)3-6-18(7-4-16)9-13-1-2-13;3-2(4,5)1(6)7/h10,12-13H,1-9,11H2;(H,6,7).
What are the key properties of [8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 419.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).