N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C15H26N4S — CID 79170468

IUPACN-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCC3CCC(C2)N3C)s1
InChIInChI=1S/C15H26N4S/c1-3-7-16-9-14-10-17-15(20-14)19-8-6-12-4-5-13(11-19)18(12)2/h10,12-13,16H,3-9,11H2,1-2H3
InChIKeyORKBPGDYOYATOQ-UHFFFAOYSA-N
MW294.47 g/mol
LogP2.32
Rot. Bonds5

About N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 79170468) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID79170468
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC NameN-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCC3CCC(C2)N3C)s1
InChIInChI=1S/C15H26N4S/c1-3-7-16-9-14-10-17-15(20-14)19-8-6-12-4-5-13(11-19)18(12)2/h10,12-13,16H,3-9,11H2,1-2H3
InChIKeyORKBPGDYOYATOQ-UHFFFAOYSA-N
XLogP2.32
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 79170468) is N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(N2CCC3CCC(C2)N3C)s1.
What is the InChIKey of N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is ORKBPGDYOYATOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-3-7-16-9-14-10-17-15(20-14)19-8-6-12-4-5-13(11-19)18(12)2/h10,12-13,16H,3-9,11H2,1-2H3.
What are the key properties of N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 294.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 79170468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).