2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine

C16H27N3S — CID 106905365

IUPAC2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine
SMILESCC(C)CNCc1cccc(CN2CCCSCC2)n1
InChIInChI=1S/C16H27N3S/c1-14(2)11-17-12-15-5-3-6-16(18-15)13-19-7-4-9-20-10-8-19/h3,5-6,14,17H,4,7-13H2,1-2H3
InChIKeyKKQGNOLEYLIAFI-UHFFFAOYSA-N
MW293.48 g/mol
LogP2.77
Rot. Bonds6

About 2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine

2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine (PubChem CID 106905365) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine
PubChem CID106905365
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine
SMILESCC(C)CNCc1cccc(CN2CCCSCC2)n1
InChIInChI=1S/C16H27N3S/c1-14(2)11-17-12-15-5-3-6-16(18-15)13-19-7-4-9-20-10-8-19/h3,5-6,14,17H,4,7-13H2,1-2H3
InChIKeyKKQGNOLEYLIAFI-UHFFFAOYSA-N
XLogP2.77
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106905480
2-methyl-N-[[6-[(2-methylthiomorpholin-4-yl)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106907151
N-[[6-[(2,6-dimethylthiomorpholin-4-yl)methyl]-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 106906698
2-methyl-N-[[4-(thiomorpholin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62418455
N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62413800
1-[6-(azocan-1-ylmethyl)-2-pyridinyl]-N-methylmethanamine
CID 106905663
N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62413635
N-[[6-[(3,3-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 106906337
2-methyl-N-[[5-(1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107379892
N-[[6-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]ethanamine
CID 106906436
N-[[6-[(4,5-dimethylimidazol-1-yl)methyl]-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 106907444
N-[[6-(azocan-1-ylmethyl)-2-pyridinyl]methyl]-2-methylpropan-2-amine
CID 106905667

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine (CID 106905365) is 2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine is CC(C)CNCc1cccc(CN2CCCSCC2)n1.
What is the InChIKey of 2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is KKQGNOLEYLIAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-14(2)11-17-12-15-5-3-6-16(18-15)13-19-7-4-9-20-10-8-19/h3,5-6,14,17H,4,7-13H2,1-2H3.
What are the key properties of 2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine?
2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[6-(1,4-thiazepan-4-ylmethyl)-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 106905365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).