1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone

C11H20N2O3S — CID 113421775

IUPAC1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCCNCC1
InChIInChI=1S/C11H20N2O3S/c14-11(13-7-3-5-12-6-8-13)10-4-1-2-9-17(10,15)16/h10,12H,1-9H2
InChIKeyRAGMKPFNGMSWMM-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.22
Rot. Bonds1

About 1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone

1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone (PubChem CID 113421775) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
PubChem CID113421775
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
SMILESO=C(C1CCCCS1(=O)=O)N1CCCNCC1
InChIInChI=1S/C11H20N2O3S/c14-11(13-7-3-5-12-6-8-13)10-4-1-2-9-17(10,15)16/h10,12H,1-9H2
InChIKeyRAGMKPFNGMSWMM-UHFFFAOYSA-N
XLogP-0.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 104517859
(1,1-dioxothian-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224949
(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104520424
cyclopropyl(1,4-diazepan-1-yl)methanone
CID 16775568
1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile
CID 113422070
1,4-diazaspiro[5.5]undecan-1-yl-(1,1-dioxothian-2-yl)methanone
CID 104520740
[4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone
CID 113422485
(1,1-dioxothian-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 104520828
1,4-diazepan-1-yl-[(2S)-pyrrolidin-2-yl]methanone
CID 61154711
1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
CID 104517894
1,4-diazepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119417244
1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide
CID 104517900

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone (CID 113421775) is 1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone is O=C(C1CCCCS1(=O)=O)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone?
The InChIKey is RAGMKPFNGMSWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c14-11(13-7-3-5-12-6-8-13)10-4-1-2-9-17(10,15)16/h10,12H,1-9H2.
What are the key properties of 1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone?
1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone has a molecular weight of 260.36 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone is sourced from PubChem (CID 113421775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).