N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide

C18H28N3O2S+ — CID 11395046

IUPACN-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide
SMILESC[N+]1(C)CCCN(CC(=O)NCCSCc2ccccc2)C(=O)C1
InChIInChI=1S/C18H27N3O2S/c1-21(2)11-6-10-20(18(23)14-21)13-17(22)19-9-12-24-15-16-7-4-3-5-8-16/h3-5,7-8H,6,9-15H2,1-2H3/p+1
InChIKeyKVDKVDQPBVFWEQ-UHFFFAOYSA-O
MW350.51 g/mol
LogP1.34
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide

N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide (PubChem CID 11395046) has the molecular formula C18H28N3O2S+ and a molecular weight of 350.51 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide
PubChem CID11395046
Molecular FormulaC18H28N3O2S+
Molecular Weight350.51 g/mol
Exact Mass350.19
IUPAC NameN-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide
SMILESC[N+]1(C)CCCN(CC(=O)NCCSCc2ccccc2)C(=O)C1
InChIInChI=1S/C18H27N3O2S/c1-21(2)11-6-10-20(18(23)14-21)13-17(22)19-9-12-24-15-16-7-4-3-5-8-16/h3-5,7-8H,6,9-15H2,1-2H3/p+1
InChIKeyKVDKVDQPBVFWEQ-UHFFFAOYSA-O
XLogP1.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-benzylsulfanylpropyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 74239482
2-(4,4-dimethyl-2-oxopiperazin-4-ium-1-yl)-N-(3,3-diphenylpropyl)acetamide chloride
CID 11429950
methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8754615
(3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 8545242
2-[2-[[2-(2-oxoazocan-1-yl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241925
N-(2-benzylsulfanylethyl)-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 32965914
N-(2-benzylsulfanylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132115
N-(2-benzylsulfanylethyl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7630358
N-(2-benzylsulfanylethyl)-2-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7487201
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 2205030
1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide (CID 11395046) is N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide is C[N+]1(C)CCCN(CC(=O)NCCSCc2ccccc2)C(=O)C1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide?
The InChIKey is KVDKVDQPBVFWEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O2S/c1-21(2)11-6-10-20(18(23)14-21)13-17(22)19-9-12-24-15-16-7-4-3-5-8-16/h3-5,7-8H,6,9-15H2,1-2H3/p+1.
What are the key properties of N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide?
N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide has a molecular weight of 350.51 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(4,4-dimethyl-2-oxo-1,4-diazepan-4-ium-1-yl)acetamide is sourced from PubChem (CID 11395046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).