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

C27H25ClN2O3S — CID 20916891

IUPACN-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide
SMILESCc1ccc(S(=O)Cc2nc(-c3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)oc2C)cc1
InChIInChI=1S/C27H25ClN2O3S/c1-18-3-13-24(14-4-18)34(32)17-25-19(2)33-27(30-25)22-9-7-21(8-10-22)26(31)29-16-15-20-5-11-23(28)12-6-20/h3-14H,15-17H2,1-2H3,(H,29,31)
InChIKeyRDCVCBQVUDSLMH-UHFFFAOYSA-N
MW493.03 g/mol
LogP5.89
Rot. Bonds8

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

N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide (PubChem CID 20916891) has the molecular formula C27H25ClN2O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide
PubChem CID20916891
Molecular FormulaC27H25ClN2O3S
Molecular Weight493.03 g/mol
Exact Mass492.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide
SMILESCc1ccc(S(=O)Cc2nc(-c3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)oc2C)cc1
InChIInChI=1S/C27H25ClN2O3S/c1-18-3-13-24(14-4-18)34(32)17-25-19(2)33-27(30-25)22-9-7-21(8-10-22)26(31)29-16-15-20-5-11-23(28)12-6-20/h3-14H,15-17H2,1-2H3,(H,29,31)
InChIKeyRDCVCBQVUDSLMH-UHFFFAOYSA-N
XLogP5.89
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[5-methyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
CID 92706258
4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20916919
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
4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]-N-(2-phenylethyl)benzamide
CID 20916598
N-[2-(4-chlorophenyl)ethyl]-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 52906306
4-[4-(benzenesulfinylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 46277741
4-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
CID 20955421
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 110641097
2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 110632792
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]acetamide
CID 110415002
2-[(R)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92662652

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide (CID 20916891) is N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide is Cc1ccc(S(=O)Cc2nc(-c3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)oc2C)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide?
The InChIKey is RDCVCBQVUDSLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3S/c1-18-3-13-24(14-4-18)34(32)17-25-19(2)33-27(30-25)22-9-7-21(8-10-22)26(31)29-16-15-20-5-11-23(28)12-6-20/h3-14H,15-17H2,1-2H3,(H,29,31).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide?
N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide has a molecular weight of 493.03 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 20916891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).