2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C18H27N3O2S — CID 56786191

IUPAC2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCN1CCCN(C(=O)CSCC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C18H27N3O2S/c1-3-20-9-4-10-21(12-11-20)18(23)14-24-13-17(22)19-16-7-5-15(2)6-8-16/h5-8H,3-4,9-14H2,1-2H3,(H,19,22)
InChIKeyHCEPHICISGURAH-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.22
Rot. Bonds6

About 2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 56786191) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID56786191
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCN1CCCN(C(=O)CSCC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C18H27N3O2S/c1-3-20-9-4-10-21(12-11-20)18(23)14-24-13-17(22)19-16-7-5-15(2)6-8-16/h5-8H,3-4,9-14H2,1-2H3,(H,19,22)
InChIKeyHCEPHICISGURAH-UHFFFAOYSA-N
XLogP2.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-2-(2-oxo-2-piperazin-1-ylethyl)sulfanylacetamide
CID 39162201
2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfonyl-N-(4-methylphenyl)acetamide
CID 39076426
4-hydroxy-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-4-carboxylic acid
CID 119251096
1-(4-ethylpiperazin-1-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 53279617
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55376747
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetamide
CID 39580438
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-N-(4-methylphenyl)acetamide
CID 171327747
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51151586
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 37252743
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34225384
2-(4-ethylpiperazin-1-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 31477023

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 56786191) is 2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is CCN1CCCN(C(=O)CSCC(=O)Nc2ccc(C)cc2)CC1.
What is the InChIKey of 2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is HCEPHICISGURAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-3-20-9-4-10-21(12-11-20)18(23)14-24-13-17(22)19-16-7-5-15(2)6-8-16/h5-8H,3-4,9-14H2,1-2H3,(H,19,22).
What are the key properties of 2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 349.50 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethyl-1,4-diazepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 56786191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).