[2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine

C12H19N3O2S — CID 114083352

IUPAC[2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine
SMILESCc1ccnc(N2CCCS(=O)(=O)CC2)c1CN
InChIInChI=1S/C12H19N3O2S/c1-10-3-4-14-12(11(10)9-13)15-5-2-7-18(16,17)8-6-15/h3-4H,2,5-9,13H2,1H3
InChIKeyBRZZBLVCYWRSDO-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.47
Rot. Bonds2

About [2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine

[2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine (PubChem CID 114083352) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is [2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine
PubChem CID114083352
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name[2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine
SMILESCc1ccnc(N2CCCS(=O)(=O)CC2)c1CN
InChIInChI=1S/C12H19N3O2S/c1-10-3-4-14-12(11(10)9-13)15-5-2-7-18(16,17)8-6-15/h3-4H,2,5-9,13H2,1H3
InChIKeyBRZZBLVCYWRSDO-UHFFFAOYSA-N
XLogP0.47
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine?
The IUPAC name of [2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine (CID 114083352) is [2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine.
What is the SMILES notation for [2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine?
The canonical SMILES for [2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine is Cc1ccnc(N2CCCS(=O)(=O)CC2)c1CN.
What is the InChIKey of [2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine?
The InChIKey is BRZZBLVCYWRSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-10-3-4-14-12(11(10)9-13)15-5-2-7-18(16,17)8-6-15/h3-4H,2,5-9,13H2,1H3.
What are the key properties of [2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine?
[2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine has a molecular weight of 269.37 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine is sourced from PubChem (CID 114083352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).