2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide

C27H33N3O3S — CID 52785498

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCC(CNC(=O)c3ccccc3SCc3c(C)noc3C)CC2)cc1
InChIInChI=1S/C27H33N3O3S/c1-19-25(20(2)33-29-19)18-34-26-7-5-4-6-24(26)27(31)28-16-21-12-14-30(15-13-21)17-22-8-10-23(32-3)11-9-22/h4-11,21H,12-18H2,1-3H3,(H,28,31)
InChIKeySMHDGLCZRMNASZ-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.23
Rot. Bonds9

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide (PubChem CID 52785498) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide
PubChem CID52785498
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCC(CNC(=O)c3ccccc3SCc3c(C)noc3C)CC2)cc1
InChIInChI=1S/C27H33N3O3S/c1-19-25(20(2)33-29-19)18-34-26-7-5-4-6-24(26)27(31)28-16-21-12-14-30(15-13-21)17-22-8-10-23(32-3)11-9-22/h4-11,21H,12-18H2,1-3H3,(H,28,31)
InChIKeySMHDGLCZRMNASZ-UHFFFAOYSA-N
XLogP5.23
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 112789911
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 35437433
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524207
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
N-[2-(cyclohexanecarbonylamino)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 55806159
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-phenylacetamide
CID 60599952
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541145
2-(4-methoxyphenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186464
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide
CID 56558680
(4-aminopiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119375601
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562671

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide (CID 52785498) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide is COc1ccc(CN2CCC(CNC(=O)c3ccccc3SCc3c(C)noc3C)CC2)cc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is SMHDGLCZRMNASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-19-25(20(2)33-29-19)18-34-26-7-5-4-6-24(26)27(31)28-16-21-12-14-30(15-13-21)17-22-8-10-23(32-3)11-9-22/h4-11,21H,12-18H2,1-3H3,(H,28,31).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 479.65 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 52785498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).