4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C25H29N3O3S — CID 20916919

IUPAC4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(S(=O)Cc2nc(-c3ccc(C(=O)NCCN4CCCC4)cc3)oc2C)cc1
InChIInChI=1S/C25H29N3O3S/c1-18-5-11-22(12-6-18)32(30)17-23-19(2)31-25(27-23)21-9-7-20(8-10-21)24(29)26-13-16-28-14-3-4-15-28/h5-12H,3-4,13-17H2,1-2H3,(H,26,29)
InChIKeyZOFOUPXILQSZRR-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.09
Rot. Bonds8

About 4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 20916919) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID20916919
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(S(=O)Cc2nc(-c3ccc(C(=O)NCCN4CCCC4)cc3)oc2C)cc1
InChIInChI=1S/C25H29N3O3S/c1-18-5-11-22(12-6-18)32(30)17-23-19(2)31-25(27-23)21-9-7-20(8-10-21)24(29)26-13-16-28-14-3-4-15-28/h5-12H,3-4,13-17H2,1-2H3,(H,26,29)
InChIKeyZOFOUPXILQSZRR-UHFFFAOYSA-N
XLogP4.09
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
CID 92764994
4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92743124
N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide
CID 20916891
N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
CID 92706258
N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916829
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6619419
2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92662632
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 20917018
4-[4-(benzenesulfinylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 46277741
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 92662715
5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11668365
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 20916919) is 4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(S(=O)Cc2nc(-c3ccc(C(=O)NCCN4CCCC4)cc3)oc2C)cc1.
What is the InChIKey of 4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is ZOFOUPXILQSZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-18-5-11-22(12-6-18)32(30)17-23-19(2)31-25(27-23)21-9-7-20(8-10-21)24(29)26-13-16-28-14-3-4-15-28/h5-12H,3-4,13-17H2,1-2H3,(H,26,29).
What are the key properties of 4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 451.59 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 20916919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).