1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride

C24H28Cl2N4OS — CID 69322666

IUPAC1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3ccc(CN(C)C)cc3[nH]2)cs1.Cl
InChIInChI=1S/C24H27ClN4OS.ClH/c1-15(2)13-30-22-8-6-18(25)10-17(22)11-23-26-21(14-31-23)24-27-19-7-5-16(12-29(3)4)9-20(19)28-24;/h5-10,14-15H,11-13H2,1-4H3,(H,27,28);1H
InChIKeyKLXMPRRSUIDPCY-UHFFFAOYSA-N
MW491.49 g/mol
LogP6.45
Rot. Bonds8

About 1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride

1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride (PubChem CID 69322666) has the molecular formula C24H28Cl2N4OS and a molecular weight of 491.49 g/mol. Its IUPAC name is 1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride
PubChem CID69322666
Molecular FormulaC24H28Cl2N4OS
Molecular Weight491.49 g/mol
Exact Mass490.14
IUPAC Name1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3ccc(CN(C)C)cc3[nH]2)cs1.Cl
InChIInChI=1S/C24H27ClN4OS.ClH/c1-15(2)13-30-22-8-6-18(25)10-17(22)11-23-26-21(14-31-23)24-27-19-7-5-16(12-29(3)4)9-20(19)28-24;/h5-10,14-15H,11-13H2,1-4H3,(H,27,28);1H
InChIKeyKLXMPRRSUIDPCY-UHFFFAOYSA-N
XLogP6.45
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride?
The IUPAC name of 1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride (CID 69322666) is 1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride.
What is the SMILES notation for 1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride?
The canonical SMILES for 1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride is CC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3ccc(CN(C)C)cc3[nH]2)cs1.Cl.
What is the InChIKey of 1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride?
The InChIKey is KLXMPRRSUIDPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4OS.ClH/c1-15(2)13-30-22-8-6-18(25)10-17(22)11-23-26-21(14-31-23)24-27-19-7-5-16(12-29(3)4)9-20(19)28-24;/h5-10,14-15H,11-13H2,1-4H3,(H,27,28);1H.
What are the key properties of 1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride?
1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride has a molecular weight of 491.49 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]-N,N-dimethylmethanamine;hydrochloride is sourced from PubChem (CID 69322666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).