4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C25H29N3O4S — CID 20917018

IUPAC4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESCc1oc(-c2ccc(C(=O)NCCCN3CCCC3)cc2)nc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H29N3O4S/c1-19-23(18-33(30,31)22-8-3-2-4-9-22)27-25(32-19)21-12-10-20(11-13-21)24(29)26-14-7-17-28-15-5-6-16-28/h2-4,8-13H,5-7,14-18H2,1H3,(H,26,29)
InChIKeyGCMBFEPFSORIEF-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.84
Rot. Bonds9

About 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 20917018) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID20917018
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESCc1oc(-c2ccc(C(=O)NCCCN3CCCC3)cc2)nc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H29N3O4S/c1-19-23(18-33(30,31)22-8-3-2-4-9-22)27-25(32-19)21-12-10-20(11-13-21)24(29)26-14-7-17-28-15-5-6-16-28/h2-4,8-13H,5-7,14-18H2,1H3,(H,26,29)
InChIKeyGCMBFEPFSORIEF-UHFFFAOYSA-N
XLogP3.84
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide
CID 20917014
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 20917007
N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916829
[4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 20917031
N-[3-(diethylamino)propyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
CID 20916943
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide
CID 20916620
4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20916919
4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92690760
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(4-chloro-2-methylphenyl)benzamide
CID 46277766
N-benzyl-4-[4-[(3-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]benzamide
CID 71471936
N-benzyl-4-[4-[(3-cyanophenyl)sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]benzamide
CID 71471934
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20860128

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 20917018) is 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is Cc1oc(-c2ccc(C(=O)NCCCN3CCCC3)cc2)nc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is GCMBFEPFSORIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-19-23(18-33(30,31)22-8-3-2-4-9-22)27-25(32-19)21-12-10-20(11-13-21)24(29)26-14-7-17-28-15-5-6-16-28/h2-4,8-13H,5-7,14-18H2,1H3,(H,26,29).
What are the key properties of 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 467.59 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 20917018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).