4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine

C11H17N3O2S — CID 114083844

IUPAC4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine
SMILESCNc1cc(N2CCCS(=O)(=O)CC2)ccn1
InChIInChI=1S/C11H17N3O2S/c1-12-11-9-10(3-4-13-11)14-5-2-7-17(15,16)8-6-14/h3-4,9H,2,5-8H2,1H3,(H,12,13)
InChIKeyXSHFHXRTPBGMBL-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.75
Rot. Bonds2

About 4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine

4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine (PubChem CID 114083844) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine
PubChem CID114083844
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine
SMILESCNc1cc(N2CCCS(=O)(=O)CC2)ccn1
InChIInChI=1S/C11H17N3O2S/c1-12-11-9-10(3-4-13-11)14-5-2-7-17(15,16)8-6-14/h3-4,9H,2,5-8H2,1H3,(H,12,13)
InChIKeyXSHFHXRTPBGMBL-UHFFFAOYSA-N
XLogP0.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(methylamino)-4-pyridinyl]pyrrolidine-3,4-diol
CID 106674497
4-(3-methoxypyrrolidin-1-yl)-N-methylpyridin-2-amine
CID 103541733
[2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine
CID 114083352
1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
CID 114083488
N-methyl-4-pyrrol-1-ylpyridin-2-amine
CID 123180991
4-pyrrolidin-1-yl-2-(4-pyrrolidin-1-yl-2-pyridinyl)pyridine
CID 11601769
4-(4,4-dimethylpiperidin-1-yl)-N-propylpyridin-2-amine
CID 113367796
[2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine
CID 114083356
N-ethyl-4-(4-ethylpiperazin-1-yl)pyridin-2-amine
CID 113367464
N-methyl-2-(4-piperidin-1-yl-2-pyridinyl)ethanamine
CID 83889053
4-(1,1-dioxo-1,4-thiazepan-4-yl)-6-methylpyrimidin-2-amine
CID 103739613
6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-7H-purin-2-amine
CID 114783973

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine (CID 114083844) is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine is CNc1cc(N2CCCS(=O)(=O)CC2)ccn1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine?
The InChIKey is XSHFHXRTPBGMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-12-11-9-10(3-4-13-11)14-5-2-7-17(15,16)8-6-14/h3-4,9H,2,5-8H2,1H3,(H,12,13).
What are the key properties of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine?
4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine has a molecular weight of 255.34 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-N-methylpyridin-2-amine is sourced from PubChem (CID 114083844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).