N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine

C16H28N4S — CID 79164532

IUPACN-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CN2CCC3CCC(C2)N3C)cs1
InChIInChI=1S/C16H28N4S/c1-12(2)17-8-16-18-13(11-21-16)9-20-7-6-14-4-5-15(10-20)19(14)3/h11-12,14-15,17H,4-10H2,1-3H3
InChIKeyBOFIKTFKKJGGOI-UHFFFAOYSA-N
MW308.50 g/mol
LogP2.31
Rot. Bonds5

About N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine

N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine (PubChem CID 79164532) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
PubChem CID79164532
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC NameN-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CN2CCC3CCC(C2)N3C)cs1
InChIInChI=1S/C16H28N4S/c1-12(2)17-8-16-18-13(11-21-16)9-20-7-6-14-4-5-15(10-20)19(14)3/h11-12,14-15,17H,4-10H2,1-3H3
InChIKeyBOFIKTFKKJGGOI-UHFFFAOYSA-N
XLogP2.31
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine (CID 79164532) is N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nc(CN2CCC3CCC(C2)N3C)cs1.
What is the InChIKey of N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
The InChIKey is BOFIKTFKKJGGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-12(2)17-8-16-18-13(11-21-16)9-20-7-6-14-4-5-15(10-20)19(14)3/h11-12,14-15,17H,4-10H2,1-3H3.
What are the key properties of N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine has a molecular weight of 308.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 79164532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).