2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine

C14H23N3S — CID 107459835

IUPAC2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine
SMILESCC1(C)CCN(c2ccc(CCN)cn2)CCS1
InChIInChI=1S/C14H23N3S/c1-14(2)6-8-17(9-10-18-14)13-4-3-12(5-7-15)11-16-13/h3-4,11H,5-10,15H2,1-2H3
InChIKeyKEINOSMRKIAWDC-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.30
Rot. Bonds3

About 2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine

2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine (PubChem CID 107459835) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine
PubChem CID107459835
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine
SMILESCC1(C)CCN(c2ccc(CCN)cn2)CCS1
InChIInChI=1S/C14H23N3S/c1-14(2)6-8-17(9-10-18-14)13-4-3-12(5-7-15)11-16-13/h3-4,11H,5-10,15H2,1-2H3
InChIKeyKEINOSMRKIAWDC-UHFFFAOYSA-N
XLogP2.30
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-morpholin-4-yl-3-pyridinyl)ethanamine
CID 58882085
[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]methanamine
CID 62937885
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine
CID 107459844
2-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]ethanamine
CID 80633426
[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107459606
2-[6-(4-ethyl-3-methylpiperazin-1-yl)-3-pyridinyl]ethanamine
CID 80634567
[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107453166
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107459587
4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane
CID 107269428
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 107457100
2-[6-(3-methoxy-4-methylpiperidin-1-yl)-3-pyridinyl]ethanamine
CID 102968762

Frequently Asked Questions

What is the IUPAC name of 2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine?
The IUPAC name of 2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine (CID 107459835) is 2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine.
What is the SMILES notation for 2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine?
The canonical SMILES for 2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine is CC1(C)CCN(c2ccc(CCN)cn2)CCS1.
What is the InChIKey of 2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine?
The InChIKey is KEINOSMRKIAWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-14(2)6-8-17(9-10-18-14)13-4-3-12(5-7-15)11-16-13/h3-4,11H,5-10,15H2,1-2H3.
What are the key properties of 2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine?
2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine has a molecular weight of 265.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine is sourced from PubChem (CID 107459835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).