2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid

C23H29N5O3S — CID 166599346

IUPAC2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid
SMILESCNc1nc(C2(c3ccccc3)CCN(C(=O)Cc3cn(C)nc3C)CC2)cs1.O=CO
InChIInChI=1S/C22H27N5OS.CH2O2/c1-16-17(14-26(3)25-16)13-20(28)27-11-9-22(10-12-27,18-7-5-4-6-8-18)19-15-29-21(23-2)24-19;2-1-3/h4-8,14-15H,9-13H2,1-3H3,(H,23,24);1H,(H,2,3)
InChIKeyRAGPQYHJWPTBRE-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.08
Rot. Bonds5

About 2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid

2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid (PubChem CID 166599346) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid
PubChem CID166599346
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid
SMILESCNc1nc(C2(c3ccccc3)CCN(C(=O)Cc3cn(C)nc3C)CC2)cs1.O=CO
InChIInChI=1S/C22H27N5OS.CH2O2/c1-16-17(14-26(3)25-16)13-20(28)27-11-9-22(10-12-27,18-7-5-4-6-8-18)19-15-29-21(23-2)24-19;2-1-3/h4-8,14-15H,9-13H2,1-3H3,(H,23,24);1H,(H,2,3)
InChIKeyRAGPQYHJWPTBRE-UHFFFAOYSA-N
XLogP3.08
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-(5-methyl-1H-imidazol-4-yl)ethanone
CID 165420264
2-methyl-6-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidine-1-carbonyl]pyran-4-one
CID 165425929
[2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]urea
CID 164691667
1-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-morpholin-4-ylethanone
CID 165428508
(5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 165418289
(3S,4S)-4-benzyl-1-[2-(1,3-dimethylpyrazol-4-yl)acetyl]-3-hydroxypiperidine-4-carboxylic acid
CID 164693422
1-[2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 165419363
N-methyl-4-[1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-4-phenylpiperidin-4-yl]-1,3-thiazol-2-amine
CID 165420964
[4-[2-(butylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 165419116
3-[2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 165426020
[4-phenyl-4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 165419110
2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid
CID 172897528

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid (CID 166599346) is 2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid is CNc1nc(C2(c3ccccc3)CCN(C(=O)Cc3cn(C)nc3C)CC2)cs1.O=CO.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid?
The InChIKey is RAGPQYHJWPTBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS.CH2O2/c1-16-17(14-26(3)25-16)13-20(28)27-11-9-22(10-12-27,18-7-5-4-6-8-18)19-15-29-21(23-2)24-19;2-1-3/h4-8,14-15H,9-13H2,1-3H3,(H,23,24);1H,(H,2,3).
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid?
2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid has a molecular weight of 455.58 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-1-[4-[2-(methylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]ethanone;formic acid is sourced from PubChem (CID 166599346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).