3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol

C23H30ClN5OS — CID 23724095

IUPAC3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol
SMILESCc1csc(N2CCCC2c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCCO)n1
InChIInChI=1S/C23H30ClN5OS/c1-16-15-31-23(25-16)29-10-5-7-19(29)22-26-18-13-17(24)20(27-8-3-2-4-9-27)14-21(18)28(22)11-6-12-30/h13-15,19,30H,2-12H2,1H3
InChIKeyLAGPHJAPKREGHO-UHFFFAOYSA-N
MW460.05 g/mol
LogP5.17
Rot. Bonds6

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

3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol (PubChem CID 23724095) has the molecular formula C23H30ClN5OS and a molecular weight of 460.05 g/mol. Its IUPAC name is 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol
PubChem CID23724095
Molecular FormulaC23H30ClN5OS
Molecular Weight460.05 g/mol
Exact Mass459.19
IUPAC Name3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol
SMILESCc1csc(N2CCCC2c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCCO)n1
InChIInChI=1S/C23H30ClN5OS/c1-16-15-31-23(25-16)29-10-5-7-19(29)22-26-18-13-17(24)20(27-8-3-2-4-9-27)14-21(18)28(22)11-6-12-30/h13-15,19,30H,2-12H2,1H3
InChIKeyLAGPHJAPKREGHO-UHFFFAOYSA-N
XLogP5.17
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.05
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol (CID 23724095) is 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol is Cc1csc(N2CCCC2c2nc3cc(Cl)c(N4CCCCC4)cc3n2CCCO)n1.
What is the InChIKey of 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?
The InChIKey is LAGPHJAPKREGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5OS/c1-16-15-31-23(25-16)29-10-5-7-19(29)22-26-18-13-17(24)20(27-8-3-2-4-9-27)14-21(18)28(22)11-6-12-30/h13-15,19,30H,2-12H2,1H3.
What are the key properties of 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol?
3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol has a molecular weight of 460.05 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]-6-piperidin-1-ylbenzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).