2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

C17H22F3N3O3S — CID 155840563

IUPAC2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(CC2CC2)CC12CCN(Cc1nccs1)CC2
InChIInChI=1S/C15H21N3OS.C2HF3O2/c19-14-15(11-18(14)9-12-1-2-12)3-6-17(7-4-15)10-13-16-5-8-20-13;3-2(4,5)1(6)7/h5,8,12H,1-4,6-7,9-11H2;(H,6,7)
InChIKeySYIGRKVNOLWOCT-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.61
Rot. Bonds4

About 2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155840563) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155840563
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(CC2CC2)CC12CCN(Cc1nccs1)CC2
InChIInChI=1S/C15H21N3OS.C2HF3O2/c19-14-15(11-18(14)9-12-1-2-12)3-6-17(7-4-15)10-13-16-5-8-20-13;3-2(4,5)1(6)7/h5,8,12H,1-4,6-7,9-11H2;(H,6,7)
InChIKeySYIGRKVNOLWOCT-UHFFFAOYSA-N
XLogP2.61
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[[9-(Cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745822
N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110715714
(1-Fluorocyclopropyl)-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131685072
(3,3-Difluorocyclobutyl)-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131685089
2-[[2-(Cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829781
2-(Cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155833533
1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836833
2-Prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841315

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155840563) is 2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N(CC2CC2)CC12CCN(Cc1nccs1)CC2.
What is the InChIKey of 2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is SYIGRKVNOLWOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c19-14-15(11-18(14)9-12-1-2-12)3-6-17(7-4-15)10-13-16-5-8-20-13;3-2(4,5)1(6)7/h5,8,12H,1-4,6-7,9-11H2;(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).