N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide

C20H28N4OS — CID 126445011

IUPACN-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide
SMILESCc1ccc(SCCN(C)C(=O)Cn2nccc2[C@H]2CCCNC2)cc1
InChIInChI=1S/C20H28N4OS/c1-16-5-7-18(8-6-16)26-13-12-23(2)20(25)15-24-19(9-11-22-24)17-4-3-10-21-14-17/h5-9,11,17,21H,3-4,10,12-15H2,1-2H3/t17-/m0/s1
InChIKeyBSIYSKJNCYAEKJ-KRWDZBQOSA-N
MW372.54 g/mol
LogP2.91
Rot. Bonds7

About N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide

N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide (PubChem CID 126445011) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide
PubChem CID126445011
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide
SMILESCc1ccc(SCCN(C)C(=O)Cn2nccc2[C@H]2CCCNC2)cc1
InChIInChI=1S/C20H28N4OS/c1-16-5-7-18(8-6-16)26-13-12-23(2)20(25)15-24-19(9-11-22-24)17-4-3-10-21-14-17/h5-9,11,17,21H,3-4,10,12-15H2,1-2H3/t17-/m0/s1
InChIKeyBSIYSKJNCYAEKJ-KRWDZBQOSA-N
XLogP2.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3R)-piperidin-3-yl]pyrazol-1-yl]acetamide
CID 126445012
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide
CID 126452950
N-[2-(butylamino)-2-oxoethyl]-N-methyl-2-(5-piperidin-3-ylpyrazol-1-yl)acetamide
CID 119058801
N-methyl-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]-N-[(3-pyrazol-1-ylphenyl)methyl]acetamide
CID 126440496
N-benzyl-N-ethyl-2-(5-piperidin-3-ylpyrazol-1-yl)acetamide
CID 119069345
N-methyl-2-(5-piperidin-3-ylpyrazol-1-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide;hydrochloride
CID 154903847
1-(azepan-1-yl)-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
CID 126426759
1-(azocan-1-yl)-2-(5-piperidin-3-ylpyrazol-1-yl)ethanone;hydrochloride
CID 154903731
N-butyl-2-(5-piperidin-3-ylpyrazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide;hydrochloride
CID 154905007
N-[(1-methylimidazol-2-yl)methyl]-2-[5-[(3R)-piperidin-3-yl]pyrazol-1-yl]-N-propylacetamide
CID 126425206
2-[5-[(3R)-piperidin-3-yl]pyrazol-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 126443982
1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-[5-[(3R)-piperidin-3-yl]pyrazol-1-yl]ethanone
CID 126429636

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide?
The IUPAC name of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide (CID 126445011) is N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide is Cc1ccc(SCCN(C)C(=O)Cn2nccc2[C@H]2CCCNC2)cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide?
The InChIKey is BSIYSKJNCYAEKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-16-5-7-18(8-6-16)26-13-12-23(2)20(25)15-24-19(9-11-22-24)17-4-3-10-21-14-17/h5-9,11,17,21H,3-4,10,12-15H2,1-2H3/t17-/m0/s1.
What are the key properties of N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide?
N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide has a molecular weight of 372.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-[5-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 126445011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).