[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine

C13H21N3S — CID 107453166

IUPAC[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
SMILESCC1(C)CCN(c2cnccc2CN)CCS1
InChIInChI=1S/C13H21N3S/c1-13(2)4-6-16(7-8-17-13)12-10-15-5-3-11(12)9-14/h3,5,10H,4,6-9,14H2,1-2H3
InChIKeyGHNOJDMLVOMUFX-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.26
Rot. Bonds2

About [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine

[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine (PubChem CID 107453166) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine.

Molecular Properties

Compound Name[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
PubChem CID107453166
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
SMILESCC1(C)CCN(c2cnccc2CN)CCS1
InChIInChI=1S/C13H21N3S/c1-13(2)4-6-16(7-8-17-13)12-10-15-5-3-11(12)9-14/h3,5,10H,4,6-9,14H2,1-2H3
InChIKeyGHNOJDMLVOMUFX-UHFFFAOYSA-N
XLogP2.26
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
CID 107459559
4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane
CID 107458305
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
CID 107453127
2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine
CID 107459835
4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456786
N-[[3-(8-azaspiro[4.5]decan-8-yl)-4-pyridinyl]methyl]ethanamine
CID 105073842
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
CID 107459857
1-[1-[4-(aminomethyl)-3-pyridinyl]pyrrolidin-3-yl]ethanol
CID 112624325
N-[[3-(3-azaspiro[5.5]undecan-3-yl)-4-pyridinyl]methyl]ethanamine
CID 105073768
2-methyl-N-[(3-thiomorpholin-4-yl-4-pyridinyl)methyl]propan-2-amine
CID 105072830
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine
CID 107459537

Frequently Asked Questions

What is the IUPAC name of [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
The IUPAC name of [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine (CID 107453166) is [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine.
What is the SMILES notation for [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
The canonical SMILES for [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine is CC1(C)CCN(c2cnccc2CN)CCS1.
What is the InChIKey of [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
The InChIKey is GHNOJDMLVOMUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-13(2)4-6-16(7-8-17-13)12-10-15-5-3-11(12)9-14/h3,5,10H,4,6-9,14H2,1-2H3.
What are the key properties of [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine has a molecular weight of 251.40 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine is sourced from PubChem (CID 107453166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).