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

C16H28N4S — CID 79164736

IUPACN-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnc(N2CCC3CCC(C2)N3C)s1
InChIInChI=1S/C16H28N4S/c1-4-8-17-12(2)15-10-18-16(21-15)20-9-7-13-5-6-14(11-20)19(13)3/h10,12-14,17H,4-9,11H2,1-3H3
InChIKeyRLEGNDBODAKBTD-UHFFFAOYSA-N
MW308.50 g/mol
LogP2.88
Rot. Bonds5

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

N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine (PubChem CID 79164736) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
PubChem CID79164736
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC NameN-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnc(N2CCC3CCC(C2)N3C)s1
InChIInChI=1S/C16H28N4S/c1-4-8-17-12(2)15-10-18-16(21-15)20-9-7-13-5-6-14(11-20)19(13)3/h10,12-14,17H,4-9,11H2,1-3H3
InChIKeyRLEGNDBODAKBTD-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine (CID 79164736) is N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine is CCCNC(C)c1cnc(N2CCC3CCC(C2)N3C)s1.
What is the InChIKey of N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The InChIKey is RLEGNDBODAKBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-4-8-17-12(2)15-10-18-16(21-15)20-9-7-13-5-6-14(11-20)19(13)3/h10,12-14,17H,4-9,11H2,1-3H3.
What are the key properties of N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine has a molecular weight of 308.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79164736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).