N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide

C27H34N4O3S — CID 92662673

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCc1ccccc1-c1nc(C[S@](=O)CC(=O)NCCN2CCN(Cc3ccccc3)CC2)c(C)o1
InChIInChI=1S/C27H34N4O3S/c1-21-8-6-7-11-24(21)27-29-25(22(2)34-27)19-35(33)20-26(32)28-12-13-30-14-16-31(17-15-30)18-23-9-4-3-5-10-23/h3-11H,12-20H2,1-2H3,(H,28,32)/t35-/m0/s1
InChIKeyPVCNOMRSODMIEN-DHUJRADRSA-N
MW494.66 g/mol
LogP3.14
Rot. Bonds10

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 92662673) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID92662673
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCc1ccccc1-c1nc(C[S@](=O)CC(=O)NCCN2CCN(Cc3ccccc3)CC2)c(C)o1
InChIInChI=1S/C27H34N4O3S/c1-21-8-6-7-11-24(21)27-29-25(22(2)34-27)19-35(33)20-26(32)28-12-13-30-14-16-31(17-15-30)18-23-9-4-3-5-10-23/h3-11H,12-20H2,1-2H3,(H,28,32)/t35-/m0/s1
InChIKeyPVCNOMRSODMIEN-DHUJRADRSA-N
XLogP3.14
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-phenylethyl)acetamide
CID 20860530
2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92662632
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(thiophen-2-ylmethyl)acetamide
CID 20860510
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 5307662
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
CID 20860581
1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone
CID 92662628
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[(R)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 95042276
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 95042277
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-morpholin-4-ylethanone
CID 20860495
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 92662715
2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 6625021
2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 20860400

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 92662673) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide is Cc1ccccc1-c1nc(C[S@](=O)CC(=O)NCCN2CCN(Cc3ccccc3)CC2)c(C)o1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is PVCNOMRSODMIEN-DHUJRADRSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-21-8-6-7-11-24(21)27-29-25(22(2)34-27)19-35(33)20-26(32)28-12-13-30-14-16-31(17-15-30)18-23-9-4-3-5-10-23/h3-11H,12-20H2,1-2H3,(H,28,32)/t35-/m0/s1.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 494.66 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 92662673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).