7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C18H24F3N3O3S — CID 155864242

IUPAC7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(CC4CC4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-12-17-14(9-21-12)8-19-11-16(6-15(19)20)4-5-18(10-16)7-13-2-3-13;3-2(4,5)1(6)7/h9,13H,2-8,10-11H2,1H3;(H,6,7)
InChIKeyNCQAGBPQOMOMTG-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.92
Rot. Bonds4

About 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155864242) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155864242
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(CC4CC4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-12-17-14(9-21-12)8-19-11-16(6-15(19)20)4-5-18(10-16)7-13-2-3-13;3-2(4,5)1(6)7/h9,13H,2-8,10-11H2,1H3;(H,6,7)
InChIKeyNCQAGBPQOMOMTG-UHFFFAOYSA-N
XLogP2.92
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022988
1-[(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 127023891
cyclopropyl-[(5R)-10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97399361
cyclopropyl-[(5S)-10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97399362
cis-(1S,3R)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066855
Cyclopropyl-[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 131654281
(3aR,6aS)-2-(3,3-difluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691015
2-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823594
(3aR,7aR)-1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825343
N-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155826398
[2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827107
7-(3-Hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155828793

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155864242) is 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(CC4CC4)C3)CC2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is NCQAGBPQOMOMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.C2HF3O2/c1-12-17-14(9-21-12)8-19-11-16(6-15(19)20)4-5-18(10-16)7-13-2-3-13;3-2(4,5)1(6)7/h9,13H,2-8,10-11H2,1H3;(H,6,7).
What are the key properties of 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).