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

C28H37N5O3 — CID 42380292

IUPACN-methyl-N-[(1S)-2-(2-methylphenyl)-1-[1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
SMILESCc1ccccc1C[C@@H](C1CCN(C(=O)c2cc(CC(C)C)on2)CC1)N(C)C(=O)Cn1cccn1
InChIInChI=1S/C28H37N5O3/c1-20(2)16-24-18-25(30-36-24)28(35)32-14-10-22(11-15-32)26(17-23-9-6-5-8-21(23)3)31(4)27(34)19-33-13-7-12-29-33/h5-9,12-13,18,20,22,26H,10-11,14-17,19H2,1-4H3/t26-/m0/s1
InChIKeyVAPJNVDBYFBTAQ-SANMLTNESA-N
MW491.64 g/mol
LogP4.00
Rot. Bonds9

About 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

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 (PubChem CID 42380292) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-methyl-N-[(1S)-2-(2-methylphenyl)-1-[1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
PubChem CID42380292
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-methyl-N-[(1S)-2-(2-methylphenyl)-1-[1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
SMILESCc1ccccc1C[C@@H](C1CCN(C(=O)c2cc(CC(C)C)on2)CC1)N(C)C(=O)Cn1cccn1
InChIInChI=1S/C28H37N5O3/c1-20(2)16-24-18-25(30-36-24)28(35)32-14-10-22(11-15-32)26(17-23-9-6-5-8-21(23)3)31(4)27(34)19-33-13-7-12-29-33/h5-9,12-13,18,20,22,26H,10-11,14-17,19H2,1-4H3/t26-/m0/s1
InChIKeyVAPJNVDBYFBTAQ-SANMLTNESA-N
XLogP4.00
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(1R)-2-(2-methylphenyl)-1-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 42370535
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-[2-phenyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]-2-pyrazol-1-ylacetamide
CID 45186686
N-methyl-N-[(1R)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]-2-phenylethyl]-2-pyrazol-1-ylacetamide
CID 42238452
N-[1-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-2-phenylethyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 126462774
N-methyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 45175393
[5-(2-methylpropyl)-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 50964981
[5-(2-methylpropyl)-1,2-oxazol-3-yl]-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 95128403

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C[C@@H](C1CCN(C(=O)c2cc(CC(C)C)on2)CC1)N(C)C(=O)Cn1cccn1.
What is the InChIKey of 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?
The InChIKey is VAPJNVDBYFBTAQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H37N5O3/c1-20(2)16-24-18-25(30-36-24)28(35)32-14-10-22(11-15-32)26(17-23-9-6-5-8-21(23)3)31(4)27(34)19-33-13-7-12-29-33/h5-9,12-13,18,20,22,26H,10-11,14-17,19H2,1-4H3/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.64 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42380292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).