N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine

C15H24BrN3S — CID 62288380

IUPACN-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Br)cnc1N1CCCSCC1
InChIInChI=1S/C15H24BrN3S/c1-12(2)9-17-10-13-8-14(16)11-18-15(13)19-4-3-6-20-7-5-19/h8,11-12,17H,3-7,9-10H2,1-2H3
InChIKeyHIQOIIQHXOBYDE-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.53
Rot. Bonds5

About N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine

N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine (PubChem CID 62288380) has the molecular formula C15H24BrN3S and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
PubChem CID62288380
Molecular FormulaC15H24BrN3S
Molecular Weight358.35 g/mol
Exact Mass357.09
IUPAC NameN-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Br)cnc1N1CCCSCC1
InChIInChI=1S/C15H24BrN3S/c1-12(2)9-17-10-13-8-14(16)11-18-15(13)19-4-3-6-20-7-5-19/h8,11-12,17H,3-7,9-10H2,1-2H3
InChIKeyHIQOIIQHXOBYDE-UHFFFAOYSA-N
XLogP3.53
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-bromo-2-piperidin-1-yl-3-pyridinyl)methyl]-2-methylpropan-1-amine
CID 62281374
N-[(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)methyl]propan-2-amine
CID 62285747
N-[[5-bromo-2-(2-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62285762
N-[(4-bromo-2-thiomorpholin-4-ylphenyl)methyl]-2-methylpropan-1-amine
CID 63058751
2-methyl-N-[[5-(1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107379892
N-[(5-bromo-2-pyrazol-1-yl-3-pyridinyl)methyl]-2-methylpropan-1-amine
CID 62294142
N-[[5-bromo-2-(3,4,5-trimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62287917
N-[[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]ethanamine
CID 62279135
N-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62297526
N-[[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-4-yl]methyl]-2-methylpropan-1-amine
CID 79718239
N-[(5-bromo-2-methoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine
CID 62292648
2-methyl-N-[[5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 106959981

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine (CID 62288380) is N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(Br)cnc1N1CCCSCC1.
What is the InChIKey of N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine?
The InChIKey is HIQOIIQHXOBYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3S/c1-12(2)9-17-10-13-8-14(16)11-18-15(13)19-4-3-6-20-7-5-19/h8,11-12,17H,3-7,9-10H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine?
N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine has a molecular weight of 358.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62288380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).