N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide

C19H26N4O2 — CID 91922828

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C
InChIInChI=1S/C19H26N4O2/c1-14-18(25-13-20-14)19(24)21-17-12-23(11-16(17)10-22(2)3)9-15-7-5-4-6-8-15/h4-8,13,16-17H,9-12H2,1-3H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyPSECJCYTNOOUTB-IAGOWNOFSA-N
MW342.44 g/mol
LogP1.78
Rot. Bonds6

About N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 91922828) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID91922828
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C
InChIInChI=1S/C19H26N4O2/c1-14-18(25-13-20-14)19(24)21-17-12-23(11-16(17)10-22(2)3)9-15-7-5-4-6-8-15/h4-8,13,16-17H,9-12H2,1-3H3,(H,21,24)/t16-,17-/m1/s1
InChIKeyPSECJCYTNOOUTB-IAGOWNOFSA-N
XLogP1.78
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 138022364
1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
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N-[1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-cyclopentylacetamide
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N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 124740057
N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide
CID 171142016
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide
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N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide
CID 91922899
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91922987
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-2-(2-methylimidazol-1-yl)acetamide
CID 91923193
N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-propan-2-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 86283365

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide (CID 91922828) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1ncoc1C(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is PSECJCYTNOOUTB-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14-18(25-13-20-14)19(24)21-17-12-23(11-16(17)10-22(2)3)9-15-7-5-4-6-8-15/h4-8,13,16-17H,9-12H2,1-3H3,(H,21,24)/t16-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 91922828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).