4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride

C14H22ClN3S — CID 120845757

IUPAC4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride
SMILESCl.c1nc(C2CC2)c(CN2CC3CCCC(C2)N3)s1
InChIInChI=1S/C14H21N3S.ClH/c1-2-11-6-17(7-12(3-1)16-11)8-13-14(10-4-5-10)15-9-18-13;/h9-12,16H,1-8H2;1H
InChIKeyKYECSGHTFJHKKZ-UHFFFAOYSA-N
MW299.87 g/mol
LogP2.77
Rot. Bonds3

About 4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride

4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride (PubChem CID 120845757) has the molecular formula C14H22ClN3S and a molecular weight of 299.87 g/mol. Its IUPAC name is 4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride
PubChem CID120845757
Molecular FormulaC14H22ClN3S
Molecular Weight299.87 g/mol
Exact Mass299.12
IUPAC Name4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride
SMILESCl.c1nc(C2CC2)c(CN2CC3CCCC(C2)N3)s1
InChIInChI=1S/C14H21N3S.ClH/c1-2-11-6-17(7-12(3-1)16-11)8-13-14(10-4-5-10)15-9-18-13;/h9-12,16H,1-8H2;1H
InChIKeyKYECSGHTFJHKKZ-UHFFFAOYSA-N
XLogP2.77
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride?
The IUPAC name of 4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride (CID 120845757) is 4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride is Cl.c1nc(C2CC2)c(CN2CC3CCCC(C2)N3)s1.
What is the InChIKey of 4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride?
The InChIKey is KYECSGHTFJHKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S.ClH/c1-2-11-6-17(7-12(3-1)16-11)8-13-14(10-4-5-10)15-9-18-13;/h9-12,16H,1-8H2;1H.
What are the key properties of 4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride?
4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride has a molecular weight of 299.87 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)-1,3-thiazole;hydrochloride is sourced from PubChem (CID 120845757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).