N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide

C27H33N5O2S — CID 42370535

IUPACN-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
SMILESCc1ccccc1C[C@H](C1CCN(C(=O)CSc2ccncc2)CC1)N(C)C(=O)Cn1cccn1
InChIInChI=1S/C27H33N5O2S/c1-21-6-3-4-7-23(21)18-25(30(2)26(33)19-32-15-5-12-29-32)22-10-16-31(17-11-22)27(34)20-35-24-8-13-28-14-9-24/h3-9,12-15,22,25H,10-11,16-20H2,1-2H3/t25-/m1/s1
InChIKeyAGJHESSUJYQBJF-RUZDIDTESA-N
MW491.66 g/mol
LogP3.69
Rot. Bonds9

About N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide

N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide (PubChem CID 42370535) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
PubChem CID42370535
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
SMILESCc1ccccc1C[C@H](C1CCN(C(=O)CSc2ccncc2)CC1)N(C)C(=O)Cn1cccn1
InChIInChI=1S/C27H33N5O2S/c1-21-6-3-4-7-23(21)18-25(30(2)26(33)19-32-15-5-12-29-32)22-10-16-31(17-11-22)27(34)20-35-24-8-13-28-14-9-24/h3-9,12-15,22,25H,10-11,16-20H2,1-2H3/t25-/m1/s1
InChIKeyAGJHESSUJYQBJF-RUZDIDTESA-N
XLogP3.69
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[2-(2-methylphenyl)-1-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 45187460
N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 42192828
N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-[(2S)-2-phenoxypropanoyl]piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 26320957
N-[(1S)-1-[1-[(2S)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 42373403
N-[(1S)-1-[1-[(2R)-2-acetamido-3-methylbutanoyl]piperidin-4-yl]-2-(2-methylphenyl)ethyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 42373402
N-methyl-N-[(1S)-2-(2-methylphenyl)-1-[1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 42380292
N,2-dimethyl-N-[(1R)-2-phenyl-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]furan-3-carboxamide
CID 42485147
N-[1-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-2-phenylethyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 126462774
N-methyl-N-[(1R)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]-2-phenylethyl]-2-pyrazol-1-ylacetamide
CID 42238452
N-methyl-N-[2-phenyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 45186686
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
N-benzyl-N-methyl-3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]propanamide
CID 42456995

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide (CID 42370535) is N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide is Cc1ccccc1C[C@H](C1CCN(C(=O)CSc2ccncc2)CC1)N(C)C(=O)Cn1cccn1.
What is the InChIKey of N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide?
The InChIKey is AGJHESSUJYQBJF-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-21-6-3-4-7-23(21)18-25(30(2)26(33)19-32-15-5-12-29-32)22-10-16-31(17-11-22)27(34)20-35-24-8-13-28-14-9-24/h3-9,12-15,22,25H,10-11,16-20H2,1-2H3/t25-/m1/s1.
What are the key properties of N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide?
N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide has a molecular weight of 491.66 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 42370535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).