N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

C27H33N3O4S — CID 6620510

IUPACN-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)o2)cc1OC
InChIInChI=1S/C27H33N3O4S/c1-19-23(29-27(34-19)21-9-10-24(32-2)25(15-21)33-3)17-35-18-26(31)28-22-11-13-30(14-12-22)16-20-7-5-4-6-8-20/h4-10,15,22H,11-14,16-18H2,1-3H3,(H,28,31)
InChIKeyALOPWXGTCHNKJX-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.68
Rot. Bonds10

About N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 6620510) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID6620510
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)o2)cc1OC
InChIInChI=1S/C27H33N3O4S/c1-19-23(29-27(34-19)21-9-10-24(32-2)25(15-21)33-3)17-35-18-26(31)28-22-11-13-30(14-12-22)16-20-7-5-4-6-8-20/h4-10,15,22H,11-14,16-18H2,1-3H3,(H,28,31)
InChIKeyALOPWXGTCHNKJX-UHFFFAOYSA-N
XLogP4.68
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 6620510) is N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is COc1ccc(-c2nc(CSCC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)o2)cc1OC.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is ALOPWXGTCHNKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-19-23(29-27(34-19)21-9-10-24(32-2)25(15-21)33-3)17-35-18-26(31)28-22-11-13-30(14-12-22)16-20-7-5-4-6-8-20/h4-10,15,22H,11-14,16-18H2,1-3H3,(H,28,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 495.65 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 6620510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).