3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide

C23H26ClN3O2 — CID 46951655

IUPAC3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide
SMILESCC1(C(=O)NCc2cccc(CN3CCCC3)c2)CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C23H26ClN3O2/c1-23(14-21(26-29-23)19-9-2-3-10-20(19)24)22(28)25-15-17-7-6-8-18(13-17)16-27-11-4-5-12-27/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H,25,28)
InChIKeyKXQDXCQGWGMVPP-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.14
Rot. Bonds6

About 3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 46951655) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide
PubChem CID46951655
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide
SMILESCC1(C(=O)NCc2cccc(CN3CCCC3)c2)CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C23H26ClN3O2/c1-23(14-21(26-29-23)19-9-2-3-10-20(19)24)22(28)25-15-17-7-6-8-18(13-17)16-27-11-4-5-12-27/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H,25,28)
InChIKeyKXQDXCQGWGMVPP-UHFFFAOYSA-N
XLogP4.14
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917643
1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886852
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 52797114
1-(5-methyl-1,2-oxazol-3-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886891
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450
2-(2-chlorophenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189350
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 52504531
1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 52504529
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934025
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454985

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide (CID 46951655) is 3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide is CC1(C(=O)NCc2cccc(CN3CCCC3)c2)CC(c2ccccc2Cl)=NO1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide?
The InChIKey is KXQDXCQGWGMVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-23(14-21(26-29-23)19-9-2-3-10-20(19)24)22(28)25-15-17-7-6-8-18(13-17)16-27-11-4-5-12-27/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H,25,28).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46951655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).