N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine

C13H21N3S — CID 80629688

IUPACN-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine
SMILESCNCc1cnc(N2CCCSCC2)c(C)c1
InChIInChI=1S/C13H21N3S/c1-11-8-12(9-14-2)10-15-13(11)16-4-3-6-17-7-5-16/h8,10,14H,3-7,9H2,1-2H3
InChIKeyYQCUHSUZFCGPHX-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.05
Rot. Bonds3

About N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine

N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine (PubChem CID 80629688) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine
PubChem CID80629688
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC NameN-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine
SMILESCNCc1cnc(N2CCCSCC2)c(C)c1
InChIInChI=1S/C13H21N3S/c1-11-8-12(9-14-2)10-15-13(11)16-4-3-6-17-7-5-16/h8,10,14H,3-7,9H2,1-2H3
InChIKeyYQCUHSUZFCGPHX-UHFFFAOYSA-N
XLogP2.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine?
The IUPAC name of N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine (CID 80629688) is N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine.
What is the SMILES notation for N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine?
The canonical SMILES for N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine is CNCc1cnc(N2CCCSCC2)c(C)c1.
What is the InChIKey of N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine?
The InChIKey is YQCUHSUZFCGPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-11-8-12(9-14-2)10-15-13(11)16-4-3-6-17-7-5-16/h8,10,14H,3-7,9H2,1-2H3.
What are the key properties of N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine?
N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine has a molecular weight of 251.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine is sourced from PubChem (CID 80629688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).