4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine

C13H27N3O2S — CID 54914463

IUPAC4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESNCCCCN1CCCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H27N3O2S/c14-5-1-2-6-15-7-3-8-16(10-9-15)13-4-11-19(17,18)12-13/h13H,1-12,14H2
InChIKeyZRVLZLFFIZPBPE-UHFFFAOYSA-N
MW289.44 g/mol
LogP-0.08
Rot. Bonds5

About 4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine

4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 54914463) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is 4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID54914463
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC Name4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESNCCCCN1CCCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H27N3O2S/c14-5-1-2-6-15-7-3-8-16(10-9-15)13-4-11-19(17,18)12-13/h13H,1-12,14H2
InChIKeyZRVLZLFFIZPBPE-UHFFFAOYSA-N
XLogP-0.08
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol
CID 63312824
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
CID 82120809
3-(4-cyclohexylpiperazin-1-yl)propan-1-amine
CID 12043292
4-(4-piperidin-1-ylpiperidin-1-yl)butan-1-amine
CID 61216652
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 54914507
6-(azetidin-1-yl)hexan-1-amine
CID 18952651
3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 45352465
N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 79925293
3-[4-(azetidin-3-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 66203857
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]piperidin-3-amine
CID 39225830
1-(1,1-dioxothiolan-3-yl)piperidin-3-amine
CID 61297087
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine (CID 54914463) is 4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine is NCCCCN1CCCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is ZRVLZLFFIZPBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c14-5-1-2-6-15-7-3-8-16(10-9-15)13-4-11-19(17,18)12-13/h13H,1-12,14H2.
What are the key properties of 4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 289.44 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 54914463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).