4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane

C16H25ClN2S — CID 107458292

IUPAC4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC(C)c1cc(CCl)cc(N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C16H25ClN2S/c1-12(2)14-9-13(11-17)10-15(18-14)19-6-5-16(3,4)20-8-7-19/h9-10,12H,5-8,11H2,1-4H3
InChIKeyWKXRMIDFCBYSQF-UHFFFAOYSA-N
MW312.91 g/mol
LogP4.67
Rot. Bonds3

About 4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane

4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107458292) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107458292
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC Name4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC(C)c1cc(CCl)cc(N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C16H25ClN2S/c1-12(2)14-9-13(11-17)10-15(18-14)19-6-5-16(3,4)20-8-7-19/h9-10,12H,5-8,11H2,1-4H3
InChIKeyWKXRMIDFCBYSQF-UHFFFAOYSA-N
XLogP4.67
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 54.67
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

4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456779
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-propan-2-ylpyrimidin-4-amine
CID 107460240
4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-1,2,6-trimethylpiperazine
CID 114538908
[2-(3,3-dimethylpyrrolidin-1-yl)-6-propan-2-yl-4-pyridinyl]methanol
CID 113380527
[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107459606
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine
CID 107460206
4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane
CID 107458305
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 107460198
2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine
CID 107459835
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine
CID 107459832
1-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-6-fluoro-2,3-dihydroindole
CID 103501443
N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 107457004

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane (CID 107458292) is 4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane is CC(C)c1cc(CCl)cc(N2CCSC(C)(C)CC2)n1.
What is the InChIKey of 4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is WKXRMIDFCBYSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-12(2)14-9-13(11-17)10-15(18-14)19-6-5-16(3,4)20-8-7-19/h9-10,12H,5-8,11H2,1-4H3.
What are the key properties of 4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane?
4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane has a molecular weight of 312.91 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107458292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).