N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

C26H31ClN4O3S — CID 20860051

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)c(C)o2)cc1
InChIInChI=1S/C26H31ClN4O3S/c1-19-24(29-26(34-19)20-6-8-23(33-2)9-7-20)17-35-18-25(32)28-10-11-30-12-14-31(15-13-30)22-5-3-4-21(27)16-22/h3-9,16H,10-15,17-18H2,1-2H3,(H,28,32)
InChIKeyNZLQTDYMSDTALX-UHFFFAOYSA-N
MW515.08 g/mol
LogP4.48
Rot. Bonds10

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 20860051) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID20860051
Molecular FormulaC26H31ClN4O3S
Molecular Weight515.08 g/mol
Exact Mass514.18
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)c(C)o2)cc1
InChIInChI=1S/C26H31ClN4O3S/c1-19-24(29-26(34-19)20-6-8-23(33-2)9-7-20)17-35-18-25(32)28-10-11-30-12-14-31(15-13-30)22-5-3-4-21(27)16-22/h3-9,16H,10-15,17-18H2,1-2H3,(H,28,32)
InChIKeyNZLQTDYMSDTALX-UHFFFAOYSA-N
XLogP4.48
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6619419
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20860128
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
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860045
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20860061
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
CID 42094310
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-propylacetamide
CID 4638993
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4638991
2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 20860257
1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea
CID 4150594
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 4174347

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 20860051) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is COc1ccc(-c2nc(CSCC(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)c(C)o2)cc1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is NZLQTDYMSDTALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-19-24(29-26(34-19)20-6-8-23(33-2)9-7-20)17-35-18-25(32)28-10-11-30-12-14-31(15-13-30)22-5-3-4-21(27)16-22/h3-9,16H,10-15,17-18H2,1-2H3,(H,28,32).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 515.08 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 20860051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).