2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol

C27H31ClFN5O2S — CID 23724110

IUPAC2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol
SMILESCC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCOCCO
InChIInChI=1S/C27H31ClFN5O2S/c1-18(30-27-32-23(17-37-27)19-5-7-20(29)8-6-19)26-31-22-15-21(28)24(33-9-3-2-4-10-33)16-25(22)34(26)11-13-36-14-12-35/h5-8,15-18,35H,2-4,9-14H2,1H3,(H,30,32)
InChIKeyIJKYEOVLQXBCTH-UHFFFAOYSA-N
MW544.10 g/mol
LogP6.12
Rot. Bonds10

About 2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol

2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol (PubChem CID 23724110) has the molecular formula C27H31ClFN5O2S and a molecular weight of 544.10 g/mol. Its IUPAC name is 2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol
PubChem CID23724110
Molecular FormulaC27H31ClFN5O2S
Molecular Weight544.10 g/mol
Exact Mass543.19
IUPAC Name2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol
SMILESCC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCOCCO
InChIInChI=1S/C27H31ClFN5O2S/c1-18(30-27-32-23(17-37-27)19-5-7-20(29)8-6-19)26-31-22-15-21(28)24(33-9-3-2-4-10-33)16-25(22)34(26)11-13-36-14-12-35/h5-8,15-18,35H,2-4,9-14H2,1H3,(H,30,32)
InChIKeyIJKYEOVLQXBCTH-UHFFFAOYSA-N
XLogP6.12
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol (CID 23724110) is 2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol is CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCOCCO.
What is the InChIKey of 2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol?
The InChIKey is IJKYEOVLQXBCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O2S/c1-18(30-27-32-23(17-37-27)19-5-7-20(29)8-6-19)26-31-22-15-21(28)24(33-9-3-2-4-10-33)16-25(22)34(26)11-13-36-14-12-35/h5-8,15-18,35H,2-4,9-14H2,1H3,(H,30,32).
What are the key properties of 2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol?
2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol has a molecular weight of 544.10 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 23724110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).