(3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide

C24H36N4O3 — CID 95799865

IUPAC(3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@](C[C@H]2CC(c3ccccc3C)=NO2)(C(=O)N[C@@H](C)CN(C)C)C1
InChIInChI=1S/C24H36N4O3/c1-17-9-6-7-10-21(17)22-13-20(31-26-22)14-24(11-8-12-28(16-24)19(3)29)23(30)25-18(2)15-27(4)5/h6-7,9-10,18,20H,8,11-16H2,1-5H3,(H,25,30)/t18-,20+,24-/m0/s1
InChIKeyFCRIDGYCOYMMEJ-NRYAXDJKSA-N
MW428.58 g/mol
LogP2.57
Rot. Bonds7

About (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide

(3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 95799865) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID95799865
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name(3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@](C[C@H]2CC(c3ccccc3C)=NO2)(C(=O)N[C@@H](C)CN(C)C)C1
InChIInChI=1S/C24H36N4O3/c1-17-9-6-7-10-21(17)22-13-20(31-26-22)14-24(11-8-12-28(16-24)19(3)29)23(30)25-18(2)15-27(4)5/h6-7,9-10,18,20H,8,11-16H2,1-5H3,(H,25,30)/t18-,20+,24-/m0/s1
InChIKeyFCRIDGYCOYMMEJ-NRYAXDJKSA-N
XLogP2.57
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
CID 92585081
4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid
CID 95849508
N,2-dimethyl-N-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42816060
(3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
CID 92585067
N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 46954516
N-methyl-3-(2-methylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 83289413
ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 46954703
ethyl 1-benzoyl-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110215377
ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
CID 46954712
4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
CID 110215419
[3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
CID 110215429
1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 92561889

Frequently Asked Questions

What is the IUPAC name of (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide (CID 95799865) is (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide is CC(=O)N1CCC[C@@](C[C@H]2CC(c3ccccc3C)=NO2)(C(=O)N[C@@H](C)CN(C)C)C1.
What is the InChIKey of (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is FCRIDGYCOYMMEJ-NRYAXDJKSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-17-9-6-7-10-21(17)22-13-20(31-26-22)14-24(11-8-12-28(16-24)19(3)29)23(30)25-18(2)15-27(4)5/h6-7,9-10,18,20H,8,11-16H2,1-5H3,(H,25,30)/t18-,20+,24-/m0/s1.
What are the key properties of (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide?
(3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95799865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).