N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

C20H27N3O4S2 — CID 31766906

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H27N3O4S2/c1-15-19(16(2)27-22-15)13-28-14-20(24)21-17-8-7-9-18(12-17)29(25,26)23-10-5-3-4-6-11-23/h7-9,12H,3-6,10-11,13-14H2,1-2H3,(H,21,24)
InChIKeyVGORNYQAJLHPTC-UHFFFAOYSA-N
MW437.59 g/mol
LogP3.73
Rot. Bonds7

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 31766906) has the molecular formula C20H27N3O4S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
PubChem CID31766906
Molecular FormulaC20H27N3O4S2
Molecular Weight437.59 g/mol
Exact Mass437.14
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H27N3O4S2/c1-15-19(16(2)27-22-15)13-28-14-20(24)21-17-8-7-9-18(12-17)29(25,26)23-10-5-3-4-6-11-23/h7-9,12H,3-6,10-11,13-14H2,1-2H3,(H,21,24)
InChIKeyVGORNYQAJLHPTC-UHFFFAOYSA-N
XLogP3.73
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.73
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-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 39951682
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30729564
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 17426922
2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926182
2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
CID 7760096
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 9360666
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922368
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 55865738
N-(3-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166286
2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 112781729
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 46636226

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (CID 31766906) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is Cc1noc(C)c1CSCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is VGORNYQAJLHPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S2/c1-15-19(16(2)27-22-15)13-28-14-20(24)21-17-8-7-9-18(12-17)29(25,26)23-10-5-3-4-6-11-23/h7-9,12H,3-6,10-11,13-14H2,1-2H3,(H,21,24).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 437.59 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 31766906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).