N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

C17H20N2O4S — CID 18143430

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O4S/c1-10(13-4-5-15-16(6-13)22-9-21-15)18-17(20)8-24-7-14-11(2)19-23-12(14)3/h4-6,10H,7-9H2,1-3H3,(H,18,20)
InChIKeyHBSNGLLBCTWEHZ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.13
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 18143430) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
PubChem CID18143430
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O4S/c1-10(13-4-5-15-16(6-13)22-9-21-15)18-17(20)8-24-7-14-11(2)19-23-12(14)3/h4-6,10H,7-9H2,1-3H3,(H,18,20)
InChIKeyHBSNGLLBCTWEHZ-UHFFFAOYSA-N
XLogP3.13
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 55523986
N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 43059209
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 43689451
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 51168842
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 84984720
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 51306880
N-[1-(2-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 51139654
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 25441478
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 78975778

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (CID 18143430) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is Cc1noc(C)c1CSCC(=O)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is HBSNGLLBCTWEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-10(13-4-5-15-16(6-13)22-9-21-15)18-17(20)8-24-7-14-11(2)19-23-12(14)3/h4-6,10H,7-9H2,1-3H3,(H,18,20).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 348.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 18143430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).