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

C15H25N3S — CID 80629616

IUPACN-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCCSCC2)c(C)c1
InChIInChI=1S/C15H25N3S/c1-3-5-16-11-14-10-13(2)15(17-12-14)18-6-4-8-19-9-7-18/h10,12,16H,3-9,11H2,1-2H3
InChIKeyFPBLCIHARSNFFS-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.83
Rot. Bonds5

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

N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 80629616) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
PubChem CID80629616
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC NameN-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCCSCC2)c(C)c1
InChIInChI=1S/C15H25N3S/c1-3-5-16-11-14-10-13(2)15(17-12-14)18-6-4-8-19-9-7-18/h10,12,16H,3-9,11H2,1-2H3
InChIKeyFPBLCIHARSNFFS-UHFFFAOYSA-N
XLogP2.83
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine (CID 80629616) is N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cnc(N2CCCSCC2)c(C)c1.
What is the InChIKey of N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is FPBLCIHARSNFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-3-5-16-11-14-10-13(2)15(17-12-14)18-6-4-8-19-9-7-18/h10,12,16H,3-9,11H2,1-2H3.
What are the key properties of N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine?
N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 80629616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).