5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole

C21H24ClN3O2S — CID 24949696

IUPAC5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C21H24ClN3O2S/c1-26-20-6-3-2-5-18(20)25-12-10-24(11-13-25)9-4-14-28-21-23-17-15-16(22)7-8-19(17)27-21/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyMXRBKBQWTLOBGQ-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.79
Rot. Bonds7

About 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole

5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole (PubChem CID 24949696) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole
PubChem CID24949696
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C21H24ClN3O2S/c1-26-20-6-3-2-5-18(20)25-12-10-24(11-13-25)9-4-14-28-21-23-17-15-16(22)7-8-19(17)27-21/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyMXRBKBQWTLOBGQ-UHFFFAOYSA-N
XLogP4.79
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole (CID 24949696) is 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole is COc1ccccc1N1CCN(CCCSc2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole?
The InChIKey is MXRBKBQWTLOBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-26-20-6-3-2-5-18(20)25-12-10-24(11-13-25)9-4-14-28-21-23-17-15-16(22)7-8-19(17)27-21/h2-3,5-8,15H,4,9-14H2,1H3.
What are the key properties of 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole?
5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole has a molecular weight of 417.96 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 24949696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).