3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol

C23H21Cl2FN4OS — CID 23724115

IUPAC3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol
SMILESOCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C23H21Cl2FN4OS/c24-16-11-18-21(12-17(16)25)29(9-2-10-31)22(27-18)20-3-1-8-30(20)23-28-19(13-32-23)14-4-6-15(26)7-5-14/h4-7,11-13,20,31H,1-3,8-10H2
InChIKeyGLVWXUSKTSISSX-UHFFFAOYSA-N
MW491.42 g/mol
LogP6.33
Rot. Bonds6

About 3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol

3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol (PubChem CID 23724115) has the molecular formula C23H21Cl2FN4OS and a molecular weight of 491.42 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol
PubChem CID23724115
Molecular FormulaC23H21Cl2FN4OS
Molecular Weight491.42 g/mol
Exact Mass490.08
IUPAC Name3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol
SMILESOCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C23H21Cl2FN4OS/c24-16-11-18-21(12-17(16)25)29(9-2-10-31)22(27-18)20-3-1-8-30(20)23-28-19(13-32-23)14-4-6-15(26)7-5-14/h4-7,11-13,20,31H,1-3,8-10H2
InChIKeyGLVWXUSKTSISSX-UHFFFAOYSA-N
XLogP6.33
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol (CID 23724115) is 3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol is OCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol?
The InChIKey is GLVWXUSKTSISSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN4OS/c24-16-11-18-21(12-17(16)25)29(9-2-10-31)22(27-18)20-3-1-8-30(20)23-28-19(13-32-23)14-4-6-15(26)7-5-14/h4-7,11-13,20,31H,1-3,8-10H2.
What are the key properties of 3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol?
3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol has a molecular weight of 491.42 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dichloro-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]benzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).