1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane

C16H31N3O4S — CID 138808675

IUPAC1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(N1CCCCC1)N1CCCN(CCC2COCCO2)CC1
InChIInChI=1S/C16H31N3O4S/c20-24(21,18-7-2-1-3-8-18)19-9-4-6-17(11-12-19)10-5-16-15-22-13-14-23-16/h16H,1-15H2
InChIKeyGFTBPXQHEQZQMO-UHFFFAOYSA-N
MW361.51 g/mol
LogP0.53
Rot. Bonds5

About 1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane

1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane (PubChem CID 138808675) has the molecular formula C16H31N3O4S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
PubChem CID138808675
Molecular FormulaC16H31N3O4S
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC Name1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(N1CCCCC1)N1CCCN(CCC2COCCO2)CC1
InChIInChI=1S/C16H31N3O4S/c20-24(21,18-7-2-1-3-8-18)19-9-4-6-17(11-12-19)10-5-16-15-22-13-14-23-16/h16H,1-15H2
InChIKeyGFTBPXQHEQZQMO-UHFFFAOYSA-N
XLogP0.53
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 138807507
2-[4-[2-(1,4-dioxan-2-yl)ethyl]piperazin-1-yl]pyrimidine
CID 138809318
[(3R,5S)-1-[2-(1,4-dioxan-2-yl)ethyl]-5-(hydroxymethyl)piperidin-3-yl]methanol
CID 139598646
1-[2-(1,4-dioxan-2-yl)ethyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 138806391
N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 61494260
4-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]morpholine
CID 139599433
1-[2-(1,4-dioxan-2-yl)ethyl]-4-(2-phenylethyl)piperazine
CID 138806270
1-[1-[2-(1,4-dioxan-2-yl)ethyl]piperidin-4-yl]pyrrolidin-2-one
CID 138808108
1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
CID 124789621
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane
CID 39730535
2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 134708886

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane (CID 138808675) is 1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane is O=S(=O)(N1CCCCC1)N1CCCN(CCC2COCCO2)CC1.
What is the InChIKey of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
The InChIKey is GFTBPXQHEQZQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4S/c20-24(21,18-7-2-1-3-8-18)19-9-4-6-17(11-12-19)10-5-16-15-22-13-14-23-16/h16H,1-15H2.
What are the key properties of 1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane?
1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane has a molecular weight of 361.51 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-dioxan-2-yl)ethyl]-4-piperidin-1-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 138808675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).