2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole

C12H18ClN3S — CID 79765489

IUPAC2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole
SMILESCN1C2CCC1CN(Cc1cnc(Cl)s1)CC2
InChIInChI=1S/C12H18ClN3S/c1-15-9-2-3-10(15)7-16(5-4-9)8-11-6-14-12(13)17-11/h6,9-10H,2-5,7-8H2,1H3
InChIKeyFEQYKNWICLKHSW-UHFFFAOYSA-N
MW271.82 g/mol
LogP2.46
Rot. Bonds2

About 2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole

2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole (PubChem CID 79765489) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole
PubChem CID79765489
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole
SMILESCN1C2CCC1CN(Cc1cnc(Cl)s1)CC2
InChIInChI=1S/C12H18ClN3S/c1-15-9-2-3-10(15)7-16(5-4-9)8-11-6-14-12(13)17-11/h6,9-10H,2-5,7-8H2,1H3
InChIKeyFEQYKNWICLKHSW-UHFFFAOYSA-N
XLogP2.46
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole (CID 79765489) is 2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole is CN1C2CCC1CN(Cc1cnc(Cl)s1)CC2.
What is the InChIKey of 2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole?
The InChIKey is FEQYKNWICLKHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-15-9-2-3-10(15)7-16(5-4-9)8-11-6-14-12(13)17-11/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole?
2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole has a molecular weight of 271.82 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 79765489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).