4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane

C13H19ClN2S — CID 107458305

IUPAC4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2ccncc2CCl)CCS1
InChIInChI=1S/C13H19ClN2S/c1-13(2)4-6-16(7-8-17-13)12-3-5-15-10-11(12)9-14/h3,5,10H,4,6-9H2,1-2H3
InChIKeyWZQXEJHMJJLGAW-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.54
Rot. Bonds2

About 4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane

4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107458305) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107458305
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2ccncc2CCl)CCS1
InChIInChI=1S/C13H19ClN2S/c1-13(2)4-6-16(7-8-17-13)12-3-5-15-10-11(12)9-14/h3,5,10H,4,6-9H2,1-2H3
InChIKeyWZQXEJHMJJLGAW-UHFFFAOYSA-N
XLogP3.54
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107453166
N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
CID 107459559
4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane
CID 107458314
[4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]methanol
CID 81237712
3-(chloromethyl)-4-(3,5-dimethylpiperidin-1-yl)pyridine
CID 81237796
4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456786
N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 107457004
4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane
CID 107458292
4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456779
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
CID 107459857
N-[[4-(3-azaspiro[5.5]undecan-3-yl)-3-pyridinyl]methyl]ethanamine
CID 81253435
2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 81234156

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane (CID 107458305) is 4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(c2ccncc2CCl)CCS1.
What is the InChIKey of 4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is WZQXEJHMJJLGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-13(2)4-6-16(7-8-17-13)12-3-5-15-10-11(12)9-14/h3,5,10H,4,6-9H2,1-2H3.
What are the key properties of 4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane?
4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane has a molecular weight of 270.83 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107458305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).