N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide

C27H34N4O3S — CID 92764994

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
SMILESCCN1CCN(CCNC(=O)c2ccc(-c3nc(C[S@@](=O)c4ccc(C)cc4)c(C)o3)cc2)CC1
InChIInChI=1S/C27H34N4O3S/c1-4-30-15-17-31(18-16-30)14-13-28-26(32)22-7-9-23(10-8-22)27-29-25(21(3)34-27)19-35(33)24-11-5-20(2)6-12-24/h5-12H,4,13-19H2,1-3H3,(H,28,32)/t35-/m1/s1
InChIKeyYBZLFQIJYCOTHC-PGUFJCEWSA-N
MW494.66 g/mol
LogP3.63
Rot. Bonds9

About N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide

N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide (PubChem CID 92764994) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
PubChem CID92764994
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide
SMILESCCN1CCN(CCNC(=O)c2ccc(-c3nc(C[S@@](=O)c4ccc(C)cc4)c(C)o3)cc2)CC1
InChIInChI=1S/C27H34N4O3S/c1-4-30-15-17-31(18-16-30)14-13-28-26(32)22-7-9-23(10-8-22)27-29-25(21(3)34-27)19-35(33)24-11-5-20(2)6-12-24/h5-12H,4,13-19H2,1-3H3,(H,28,32)/t35-/m1/s1
InChIKeyYBZLFQIJYCOTHC-PGUFJCEWSA-N
XLogP3.63
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-methyl-4-[(4-methylphenyl)sulfinylmethyl]-1,3-oxazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20916919
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
4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92743124
2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92662632
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
CID 20860581
N-[2-(azepan-1-yl)ethyl]-4-[5-methyl-4-(phenylsulfanylmethyl)-1,3-oxazol-2-yl]benzamide
CID 20916829
4-[4-(benzenesulfinylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 46277741
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6619419
5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158904059
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 20917018
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide (CID 92764994) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide is CCN1CCN(CCNC(=O)c2ccc(-c3nc(C[S@@](=O)c4ccc(C)cc4)c(C)o3)cc2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide?
The InChIKey is YBZLFQIJYCOTHC-PGUFJCEWSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-4-30-15-17-31(18-16-30)14-13-28-26(32)22-7-9-23(10-8-22)27-29-25(21(3)34-27)19-35(33)24-11-5-20(2)6-12-24/h5-12H,4,13-19H2,1-3H3,(H,28,32)/t35-/m1/s1.
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide has a molecular weight of 494.66 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[5-methyl-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 92764994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).