N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

C14H29N3OS — CID 50956247

IUPACN-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCN1CCCN(CC(=O)NCCSC(C)(C)C)CC1
InChIInChI=1S/C14H29N3OS/c1-14(2,3)19-11-6-15-13(18)12-17-8-5-7-16(4)9-10-17/h5-12H2,1-4H3,(H,15,18)
InChIKeyCNJFNYZMQQFDNA-UHFFFAOYSA-N
MW287.47 g/mol
LogP1.27
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide

N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide (PubChem CID 50956247) has the molecular formula C14H29N3OS and a molecular weight of 287.47 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
PubChem CID50956247
Molecular FormulaC14H29N3OS
Molecular Weight287.47 g/mol
Exact Mass287.20
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
SMILESCN1CCCN(CC(=O)NCCSC(C)(C)C)CC1
InChIInChI=1S/C14H29N3OS/c1-14(2,3)19-11-6-15-13(18)12-17-8-5-7-16(4)9-10-17/h5-12H2,1-4H3,(H,15,18)
InChIKeyCNJFNYZMQQFDNA-UHFFFAOYSA-N
XLogP1.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 43509649
N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 89043934
bis(N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide);methane
CID 157343011
N-[3-(dimethylamino)propyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 108995187
2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
N-propyl-2-pyrrolidin-1-ylacetamide
CID 22117904
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 118796187
N-[(3-hydroxypiperidin-3-yl)methyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide;dihydrochloride
CID 154887899
2-(azetidin-1-yl)-N-ethylacetamide
CID 129266397
N-[2-(2-aminoethoxy)ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 175195064
2-piperazin-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
CID 114187625
2-(4-methyl-1,4-diazepan-1-yl)-N-(3-pyridin-3-ylpropyl)acetamide
CID 50969531

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide (CID 50956247) is N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide is CN1CCCN(CC(=O)NCCSC(C)(C)C)CC1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
The InChIKey is CNJFNYZMQQFDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS/c1-14(2,3)19-11-6-15-13(18)12-17-8-5-7-16(4)9-10-17/h5-12H2,1-4H3,(H,15,18).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide?
N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide has a molecular weight of 287.47 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 50956247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).