9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride

C11H17ClN4OS — CID 120901077

IUPAC9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride
SMILESCl.Nc1ncc(CN2C3CCC2CC(=O)NC3)s1
InChIInChI=1S/C11H16N4OS.ClH/c12-11-14-5-9(17-11)6-15-7-1-2-8(15)4-13-10(16)3-7;/h5,7-8H,1-4,6H2,(H2,12,14)(H,13,16);1H
InChIKeyADTBCPLWKOENHE-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.00
Rot. Bonds2

About 9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride

9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride (PubChem CID 120901077) has the molecular formula C11H17ClN4OS and a molecular weight of 288.80 g/mol. Its IUPAC name is 9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride.

Molecular Properties

Compound Name9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride
PubChem CID120901077
Molecular FormulaC11H17ClN4OS
Molecular Weight288.80 g/mol
Exact Mass288.08
IUPAC Name9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride
SMILESCl.Nc1ncc(CN2C3CCC2CC(=O)NC3)s1
InChIInChI=1S/C11H16N4OS.ClH/c12-11-14-5-9(17-11)6-15-7-1-2-8(15)4-13-10(16)3-7;/h5,7-8H,1-4,6H2,(H2,12,14)(H,13,16);1H
InChIKeyADTBCPLWKOENHE-UHFFFAOYSA-N
XLogP1.00
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride?
The IUPAC name of 9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride (CID 120901077) is 9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride.
What is the SMILES notation for 9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride?
The canonical SMILES for 9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride is Cl.Nc1ncc(CN2C3CCC2CC(=O)NC3)s1.
What is the InChIKey of 9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride?
The InChIKey is ADTBCPLWKOENHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS.ClH/c12-11-14-5-9(17-11)6-15-7-1-2-8(15)4-13-10(16)3-7;/h5,7-8H,1-4,6H2,(H2,12,14)(H,13,16);1H.
What are the key properties of 9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride?
9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride has a molecular weight of 288.80 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-amino-1,3-thiazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one;hydrochloride is sourced from PubChem (CID 120901077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).