2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

C16H25N3OS — CID 62837417

IUPAC2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CN(C)C(=O)CN2CCCNCC2)cc1
InChIInChI=1S/C16H25N3OS/c1-18(12-14-4-6-15(21-2)7-5-14)16(20)13-19-10-3-8-17-9-11-19/h4-7,17H,3,8-13H2,1-2H3
InChIKeyDOHCFFYANLQXRS-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.66
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 62837417) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID62837417
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CN(C)C(=O)CN2CCCNCC2)cc1
InChIInChI=1S/C16H25N3OS/c1-18(12-14-4-6-15(21-2)7-5-14)16(20)13-19-10-3-8-17-9-11-19/h4-7,17H,3,8-13H2,1-2H3
InChIKeyDOHCFFYANLQXRS-UHFFFAOYSA-N
XLogP1.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 62837368
2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119905975
N-[(4-cyanophenyl)methyl]-N-methyl-2-piperazin-1-ylacetamide
CID 60940005
N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 9131357
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 111442763
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43162522
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325
N-methyl-2-piperazin-1-yl-N-(thiophen-3-ylmethyl)acetamide
CID 43162389
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
CID 119905981
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 119906027
2-(1,4-diazepan-1-yl)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119906324

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 62837417) is 2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CN(C)C(=O)CN2CCCNCC2)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is DOHCFFYANLQXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-18(12-14-4-6-15(21-2)7-5-14)16(20)13-19-10-3-8-17-9-11-19/h4-7,17H,3,8-13H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 307.46 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 62837417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).