[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

C25H30BrN5OS — CID 21050306

IUPAC[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESCSc1nc2cc(Br)ccc2n1C1CCN(C(=O)C2CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C25H30BrN5OS/c1-33-25-28-22-16-20(26)2-3-23(22)31(25)21-8-14-30(15-9-21)24(32)19-6-12-29(13-7-19)17-18-4-10-27-11-5-18/h2-5,10-11,16,19,21H,6-9,12-15,17H2,1H3
InChIKeyDHEYIUBMOJVKGX-UHFFFAOYSA-N
MW528.52 g/mol
LogP4.99
Rot. Bonds5

About [4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 21050306) has the molecular formula C25H30BrN5OS and a molecular weight of 528.52 g/mol. Its IUPAC name is [4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
PubChem CID21050306
Molecular FormulaC25H30BrN5OS
Molecular Weight528.52 g/mol
Exact Mass527.14
IUPAC Name[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESCSc1nc2cc(Br)ccc2n1C1CCN(C(=O)C2CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C25H30BrN5OS/c1-33-25-28-22-16-20(26)2-3-23(22)31(25)21-8-14-30(15-9-21)24(32)19-6-12-29(13-7-19)17-18-4-10-27-11-5-18/h2-5,10-11,16,19,21H,6-9,12-15,17H2,1H3
InChIKeyDHEYIUBMOJVKGX-UHFFFAOYSA-N
XLogP4.99
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (CID 21050306) is [4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is CSc1nc2cc(Br)ccc2n1C1CCN(C(=O)C2CCN(Cc3ccncc3)CC2)CC1.
What is the InChIKey of [4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is DHEYIUBMOJVKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5OS/c1-33-25-28-22-16-20(26)2-3-23(22)31(25)21-8-14-30(15-9-21)24(32)19-6-12-29(13-7-19)17-18-4-10-27-11-5-18/h2-5,10-11,16,19,21H,6-9,12-15,17H2,1H3.
What are the key properties of [4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 528.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 21050306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).