N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine

C14H25N3S — CID 113373157

IUPACN-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCCN(C)C1c1cncs1
InChIInChI=1S/C14H25N3S/c1-3-7-15-9-12-6-4-5-8-17(2)14(12)13-10-16-11-18-13/h10-12,14-15H,3-9H2,1-2H3
InChIKeyWTOSIQIRVOAHCO-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.92
Rot. Bonds5

About N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine

N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine (PubChem CID 113373157) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine
PubChem CID113373157
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC NameN-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCCN(C)C1c1cncs1
InChIInChI=1S/C14H25N3S/c1-3-7-15-9-12-6-4-5-8-17(2)14(12)13-10-16-11-18-13/h10-12,14-15H,3-9H2,1-2H3
InChIKeyWTOSIQIRVOAHCO-UHFFFAOYSA-N
XLogP2.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.92
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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Related Compounds

N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine
CID 115381366
N-[[1-methyl-2-(1-propylpyrazol-4-yl)azepan-3-yl]methyl]ethanamine
CID 103573230
N-[[1-methyl-2-(3-propan-2-ylimidazol-4-yl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 66161976
N-[[2-(3-chloro-4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]propan-1-amine
CID 65021457
N-[(2-pyrimidin-5-ylcycloheptyl)methyl]propan-1-amine
CID 81026587
N-[[2-(5-methylthiophen-2-yl)cyclohexyl]methyl]propan-1-amine
CID 81027905
N-[[2-(4-methoxy-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine
CID 114667118
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]propan-1-amine
CID 99805392
N-[[2-(2-bromo-5-chlorophenyl)-1-methylpiperidin-3-yl]methyl]propan-1-amine
CID 66159756
N-[[1-methyl-2-(3-propylimidazol-4-yl)piperidin-3-yl]methyl]ethanamine
CID 66130769
N-[(2-thiophen-2-yloxan-3-yl)methyl]propan-1-amine
CID 79365098
N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine
CID 114667130

Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine (CID 113373157) is N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine is CCCNCC1CCCCN(C)C1c1cncs1.
What is the InChIKey of N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine?
The InChIKey is WTOSIQIRVOAHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-3-7-15-9-12-6-4-5-8-17(2)14(12)13-10-16-11-18-13/h10-12,14-15H,3-9H2,1-2H3.
What are the key properties of N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine?
N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 113373157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).