[3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine

C11H16ClN3O2S — CID 114083738

IUPAC[3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine
SMILESNCc1nc(N2CCCS(=O)(=O)CC2)ccc1Cl
InChIInChI=1S/C11H16ClN3O2S/c12-9-2-3-11(14-10(9)8-13)15-4-1-6-18(16,17)7-5-15/h2-3H,1,4-8,13H2
InChIKeyJYYMCGPAAWLOES-UHFFFAOYSA-N
MW289.79 g/mol
LogP0.82
Rot. Bonds2

About [3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine

[3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine (PubChem CID 114083738) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is [3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine
PubChem CID114083738
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name[3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine
SMILESNCc1nc(N2CCCS(=O)(=O)CC2)ccc1Cl
InChIInChI=1S/C11H16ClN3O2S/c12-9-2-3-11(14-10(9)8-13)15-4-1-6-18(16,17)7-5-15/h2-3H,1,4-8,13H2
InChIKeyJYYMCGPAAWLOES-UHFFFAOYSA-N
XLogP0.82
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]methanamine
CID 55054497
[6-(8-azaspiro[4.5]decan-8-yl)-3-chloro-2-pyridinyl]methanamine
CID 55158910
[3-chloro-6-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]methanamine
CID 62284685
3-amino-6-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile
CID 114083342
[3-chloro-6-(3-methylpyrrolidin-1-yl)-2-pyridinyl]methanamine
CID 62285664
6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridine-2,3-diamine
CID 79827353
4-[6-(chloromethyl)-2-pyridinyl]-1,4-thiazinane 1,1-dioxide
CID 62255196
[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methanamine
CID 43581088
1-[6-(aminomethyl)-5-chloro-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 63168925
[3-chloro-6-(3,3,4-trimethylpiperazin-1-yl)-2-pyridinyl]methanamine
CID 63620622
4-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)-1,4-thiazepane 1,1-dioxide
CID 24959997
[3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine
CID 114087664

Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine?
The IUPAC name of [3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine (CID 114083738) is [3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine.
What is the SMILES notation for [3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine?
The canonical SMILES for [3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine is NCc1nc(N2CCCS(=O)(=O)CC2)ccc1Cl.
What is the InChIKey of [3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine?
The InChIKey is JYYMCGPAAWLOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c12-9-2-3-11(14-10(9)8-13)15-4-1-6-18(16,17)7-5-15/h2-3H,1,4-8,13H2.
What are the key properties of [3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine?
[3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine has a molecular weight of 289.79 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]methanamine is sourced from PubChem (CID 114083738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).