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

C20H21ClN2O2S2 — CID 20860345

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCc1ccsc1-c1nc(CSCC(=O)NCCc2ccc(Cl)cc2)c(C)o1
InChIInChI=1S/C20H21ClN2O2S2/c1-13-8-10-27-19(13)20-23-17(14(2)25-20)11-26-12-18(24)22-9-7-15-3-5-16(21)6-4-15/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,22,24)
InChIKeyNYYFZXURGDKKHR-UHFFFAOYSA-N
MW420.99 g/mol
LogP5.27
Rot. Bonds8

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

N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 20860345) has the molecular formula C20H21ClN2O2S2 and a molecular weight of 420.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID20860345
Molecular FormulaC20H21ClN2O2S2
Molecular Weight420.99 g/mol
Exact Mass420.07
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCc1ccsc1-c1nc(CSCC(=O)NCCc2ccc(Cl)cc2)c(C)o1
InChIInChI=1S/C20H21ClN2O2S2/c1-13-8-10-27-19(13)20-23-17(14(2)25-20)11-26-12-18(24)22-9-7-15-3-5-16(21)6-4-15/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,22,24)
InChIKeyNYYFZXURGDKKHR-UHFFFAOYSA-N
XLogP5.27
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 20860351
2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 20860341
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 5309645
2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 20860212
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 6619445
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20860128
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20860061
ethenamine;2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 145086232
2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 20860257
N-[2-(4-chlorophenyl)ethyl]-3-methylthiophene-2-carboxamide
CID 27646619
2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 15996873
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860045

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 20860345) is N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is Cc1ccsc1-c1nc(CSCC(=O)NCCc2ccc(Cl)cc2)c(C)o1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is NYYFZXURGDKKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S2/c1-13-8-10-27-19(13)20-23-17(14(2)25-20)11-26-12-18(24)22-9-7-15-3-5-16(21)6-4-15/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 420.99 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 20860345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).