4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine

C17H19BrN4OS — CID 91571622

IUPAC4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine
SMILESCCc1nc2cccc(N3CCOCC3)c2n1-c1cnc(CBr)s1
InChIInChI=1S/C17H19BrN4OS/c1-2-14-20-12-4-3-5-13(21-6-8-23-9-7-21)17(12)22(14)16-11-19-15(10-18)24-16/h3-5,11H,2,6-10H2,1H3
InChIKeyAQPIXCRWZMWDFA-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.78
Rot. Bonds4

About 4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine

4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine (PubChem CID 91571622) has the molecular formula C17H19BrN4OS and a molecular weight of 407.34 g/mol. Its IUPAC name is 4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine.

Molecular Properties

Compound Name4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine
PubChem CID91571622
Molecular FormulaC17H19BrN4OS
Molecular Weight407.34 g/mol
Exact Mass406.05
IUPAC Name4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine
SMILESCCc1nc2cccc(N3CCOCC3)c2n1-c1cnc(CBr)s1
InChIInChI=1S/C17H19BrN4OS/c1-2-14-20-12-4-3-5-13(21-6-8-23-9-7-21)17(12)22(14)16-11-19-15(10-18)24-16/h3-5,11H,2,6-10H2,1H3
InChIKeyAQPIXCRWZMWDFA-UHFFFAOYSA-N
XLogP3.78
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine?
The IUPAC name of 4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine (CID 91571622) is 4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine.
What is the SMILES notation for 4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine?
The canonical SMILES for 4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine is CCc1nc2cccc(N3CCOCC3)c2n1-c1cnc(CBr)s1.
What is the InChIKey of 4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine?
The InChIKey is AQPIXCRWZMWDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4OS/c1-2-14-20-12-4-3-5-13(21-6-8-23-9-7-21)17(12)22(14)16-11-19-15(10-18)24-16/h3-5,11H,2,6-10H2,1H3.
What are the key properties of 4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine?
4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine has a molecular weight of 407.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(bromomethyl)-1,3-thiazol-5-yl]-2-ethylbenzimidazol-4-yl]morpholine is sourced from PubChem (CID 91571622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).