1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

C23H27N3OS — CID 29068330

IUPAC1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)CCCc2cccs2)C1
InChIInChI=1S/C23H27N3OS/c1-17-7-2-3-11-20(17)21-15-24-25-23(21)18-8-5-13-26(16-18)22(27)12-4-9-19-10-6-14-28-19/h2-3,6-7,10-11,14-15,18H,4-5,8-9,12-13,16H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyFNCHZNJVNAKFAJ-SFHVURJKSA-N
MW393.56 g/mol
LogP5.18
Rot. Bonds6

About 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 29068330) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID29068330
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)CCCc2cccs2)C1
InChIInChI=1S/C23H27N3OS/c1-17-7-2-3-11-20(17)21-15-24-25-23(21)18-8-5-13-26(16-18)22(27)12-4-9-19-10-6-14-28-19/h2-3,6-7,10-11,14-15,18H,4-5,8-9,12-13,16H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyFNCHZNJVNAKFAJ-SFHVURJKSA-N
XLogP5.18
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110106276
1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 42431808
1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124995402
1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 95844950
3-hydroxy-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56747337
1-[3-(1H-pyrazolo[5,4-b]pyridin-6-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110118699
1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 42216952
1-[3-[4-(2-methylphenyl)pyrazolidin-3-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 75102256
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110224806
1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95606708
3-amino-1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 171687293

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 29068330) is 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)CCCc2cccs2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is FNCHZNJVNAKFAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-17-7-2-3-11-20(17)21-15-24-25-23(21)18-8-5-13-26(16-18)22(27)12-4-9-19-10-6-14-28-19/h2-3,6-7,10-11,14-15,18H,4-5,8-9,12-13,16H2,1H3,(H,24,25)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 393.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 29068330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).