4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine

C15H20ClN3OS — CID 106326615

IUPAC4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine
SMILESCOc1cccc2c1nc(CCl)n2CCN1CCSCC1
InChIInChI=1S/C15H20ClN3OS/c1-20-13-4-2-3-12-15(13)17-14(11-16)19(12)6-5-18-7-9-21-10-8-18/h2-4H,5-11H2,1H3
InChIKeyWIPQRBWDVIDKEN-UHFFFAOYSA-N
MW325.87 g/mol
LogP2.83
Rot. Bonds5

About 4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine

4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine (PubChem CID 106326615) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine
PubChem CID106326615
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine
SMILESCOc1cccc2c1nc(CCl)n2CCN1CCSCC1
InChIInChI=1S/C15H20ClN3OS/c1-20-13-4-2-3-12-15(13)17-14(11-16)19(12)6-5-18-7-9-21-10-8-18/h2-4H,5-11H2,1H3
InChIKeyWIPQRBWDVIDKEN-UHFFFAOYSA-N
XLogP2.83
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
4-ethoxy-1-(2-thiomorpholin-4-ylethyl)benzimidazol-2-amine
CID 106326378
5-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407212
4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326625
4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326534
4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326545
4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326623
2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole
CID 113484384
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326564
4-chloro-2-(chloromethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 104837341
4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326521

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine?
The IUPAC name of 4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine (CID 106326615) is 4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine.
What is the SMILES notation for 4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine?
The canonical SMILES for 4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine is COc1cccc2c1nc(CCl)n2CCN1CCSCC1.
What is the InChIKey of 4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine?
The InChIKey is WIPQRBWDVIDKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-20-13-4-2-3-12-15(13)17-14(11-16)19(12)6-5-18-7-9-21-10-8-18/h2-4H,5-11H2,1H3.
What are the key properties of 4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine?
4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine has a molecular weight of 325.87 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine is sourced from PubChem (CID 106326615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).