5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole

C25H24Cl2FN3O2S — CID 70911014

IUPAC5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole
SMILESC[C@@H](Oc1csc(-n2cnc3cc(Cl)c(F)cc32)c1)c1cccc(OC2CCN(C)CC2)c1Cl
InChIInChI=1S/C25H24Cl2FN3O2S/c1-15(18-4-3-5-23(25(18)27)33-16-6-8-30(2)9-7-16)32-17-10-24(34-13-17)31-14-29-21-11-19(26)20(28)12-22(21)31/h3-5,10-16H,6-9H2,1-2H3/t15-/m1/s1
InChIKeyHYEQTEKBRFLRPB-OAHLLOKOSA-N
MW520.46 g/mol
LogP7.15
Rot. Bonds6

About 5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole

5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole (PubChem CID 70911014) has the molecular formula C25H24Cl2FN3O2S and a molecular weight of 520.46 g/mol. Its IUPAC name is 5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole.

Molecular Properties

Compound Name5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole
PubChem CID70911014
Molecular FormulaC25H24Cl2FN3O2S
Molecular Weight520.46 g/mol
Exact Mass519.10
IUPAC Name5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole
SMILESC[C@@H](Oc1csc(-n2cnc3cc(Cl)c(F)cc32)c1)c1cccc(OC2CCN(C)CC2)c1Cl
InChIInChI=1S/C25H24Cl2FN3O2S/c1-15(18-4-3-5-23(25(18)27)33-16-6-8-30(2)9-7-16)32-17-10-24(34-13-17)31-14-29-21-11-19(26)20(28)12-22(21)31/h3-5,10-16H,6-9H2,1-2H3/t15-/m1/s1
InChIKeyHYEQTEKBRFLRPB-OAHLLOKOSA-N
XLogP7.15
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole?
The IUPAC name of 5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole (CID 70911014) is 5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole.
What is the SMILES notation for 5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole?
The canonical SMILES for 5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole is C[C@@H](Oc1csc(-n2cnc3cc(Cl)c(F)cc32)c1)c1cccc(OC2CCN(C)CC2)c1Cl.
What is the InChIKey of 5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole?
The InChIKey is HYEQTEKBRFLRPB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O2S/c1-15(18-4-3-5-23(25(18)27)33-16-6-8-30(2)9-7-16)32-17-10-24(34-13-17)31-14-29-21-11-19(26)20(28)12-22(21)31/h3-5,10-16H,6-9H2,1-2H3/t15-/m1/s1.
What are the key properties of 5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole?
5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole has a molecular weight of 520.46 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[4-[(1R)-1-[2-chloro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophen-2-yl]-6-fluorobenzimidazole is sourced from PubChem (CID 70911014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).