2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole

C24H27N5S — CID 86275729

IUPAC2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole
SMILESc1ccc2sc(CN3CCC(n4c([C@@H]5CCNC5)nc5ccccc54)CC3)nc2c1
InChIInChI=1S/C24H27N5S/c1-3-7-21-19(5-1)27-24(17-9-12-25-15-17)29(21)18-10-13-28(14-11-18)16-23-26-20-6-2-4-8-22(20)30-23/h1-8,17-18,25H,9-16H2/t17-/m1/s1
InChIKeyXHONVFWBTCFOCF-QGZVFWFLSA-N
MW417.58 g/mol
LogP4.56
Rot. Bonds4

About 2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole

2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 86275729) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole
PubChem CID86275729
Molecular FormulaC24H27N5S
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole
SMILESc1ccc2sc(CN3CCC(n4c([C@@H]5CCNC5)nc5ccccc54)CC3)nc2c1
InChIInChI=1S/C24H27N5S/c1-3-7-21-19(5-1)27-24(17-9-12-25-15-17)29(21)18-10-13-28(14-11-18)16-23-26-20-6-2-4-8-22(20)30-23/h1-8,17-18,25H,9-16H2/t17-/m1/s1
InChIKeyXHONVFWBTCFOCF-QGZVFWFLSA-N
XLogP4.56
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole (CID 86275729) is 2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole is c1ccc2sc(CN3CCC(n4c([C@@H]5CCNC5)nc5ccccc54)CC3)nc2c1.
What is the InChIKey of 2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is XHONVFWBTCFOCF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N5S/c1-3-7-21-19(5-1)27-24(17-9-12-25-15-17)29(21)18-10-13-28(14-11-18)16-23-26-20-6-2-4-8-22(20)30-23/h1-8,17-18,25H,9-16H2/t17-/m1/s1.
What are the key properties of 2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole?
2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 417.58 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(3R)-pyrrolidin-3-yl]benzimidazol-1-yl]piperidin-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 86275729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).