4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane

C11H15ClN2S — CID 60773865

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane
SMILESClc1ccc(CN2CCCSCC2)cn1
InChIInChI=1S/C11H15ClN2S/c12-11-3-2-10(8-13-11)9-14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,9H2
InChIKeyAPFXWKSKSLCIJQ-UHFFFAOYSA-N
MW242.77 g/mol
LogP2.67
Rot. Bonds2

About 4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane

4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane (PubChem CID 60773865) has the molecular formula C11H15ClN2S and a molecular weight of 242.77 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane
PubChem CID60773865
Molecular FormulaC11H15ClN2S
Molecular Weight242.77 g/mol
Exact Mass242.06
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane
SMILESClc1ccc(CN2CCCSCC2)cn1
InChIInChI=1S/C11H15ClN2S/c12-11-3-2-10(8-13-11)9-14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,9H2
InChIKeyAPFXWKSKSLCIJQ-UHFFFAOYSA-N
XLogP2.67
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-amine
CID 43556713
4-[(3,4-dichlorophenyl)methyl]thiomorpholine
CID 793280
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
(3R)-1-[(6-chloro-3-pyridinyl)methyl]-N-methylpiperidin-3-amine
CID 94476054
2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline
CID 82832971
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63102065
2-[(6-chloro-3-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 62112327
N'-[(6-chloro-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111041968
[5-(azetidin-1-ylmethyl)-2-pyridinyl]methanamine
CID 105437200
methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
CID 61419246
1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-amine
CID 10176894

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane (CID 60773865) is 4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane is Clc1ccc(CN2CCCSCC2)cn1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane?
The InChIKey is APFXWKSKSLCIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c12-11-3-2-10(8-13-11)9-14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,9H2.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane?
4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane has a molecular weight of 242.77 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane is sourced from PubChem (CID 60773865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).