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

C26H29ClFN5OS — CID 23724099

IUPAC3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol
SMILESCC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCCO
InChIInChI=1S/C26H29ClFN5OS/c1-17(29-26-31-22(16-35-26)18-6-8-19(28)9-7-18)25-30-21-14-20(27)23(32-10-3-2-4-11-32)15-24(21)33(25)12-5-13-34/h6-9,14-17,34H,2-5,10-13H2,1H3,(H,29,31)
InChIKeyWMYJBJQEOOUYDW-UHFFFAOYSA-N
MW514.07 g/mol
LogP6.50
Rot. Bonds8

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

3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol (PubChem CID 23724099) has the molecular formula C26H29ClFN5OS and a molecular weight of 514.07 g/mol. Its IUPAC name is 3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol
PubChem CID23724099
Molecular FormulaC26H29ClFN5OS
Molecular Weight514.07 g/mol
Exact Mass513.18
IUPAC Name3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol
SMILESCC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCCO
InChIInChI=1S/C26H29ClFN5OS/c1-17(29-26-31-22(16-35-26)18-6-8-19(28)9-7-18)25-30-21-14-20(27)23(32-10-3-2-4-11-32)15-24(21)33(25)12-5-13-34/h6-9,14-17,34H,2-5,10-13H2,1H3,(H,29,31)
InChIKeyWMYJBJQEOOUYDW-UHFFFAOYSA-N
XLogP6.50
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol (CID 23724099) is 3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol is CC(Nc1nc(-c2ccc(F)cc2)cs1)c1nc2cc(Cl)c(N3CCCCC3)cc2n1CCCO.
What is the InChIKey of 3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?
The InChIKey is WMYJBJQEOOUYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5OS/c1-17(29-26-31-22(16-35-26)18-6-8-19(28)9-7-18)25-30-21-14-20(27)23(32-10-3-2-4-11-32)15-24(21)33(25)12-5-13-34/h6-9,14-17,34H,2-5,10-13H2,1H3,(H,29,31).
What are the key properties of 3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?
3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol has a molecular weight of 514.07 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).