1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

C28H28N4O2S — CID 11190909

IUPAC1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)c2ccccc21
InChIInChI=1S/C28H28N4O2S/c1-30-24-7-3-4-8-25(24)32(28(30)33)21-15-18-31(19-16-21)17-14-20-10-12-22(13-11-20)34-27-29-23-6-2-5-9-26(23)35-27/h2-13,21H,14-19H2,1H3
InChIKeyYALDRDNOXRAUNF-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.62
Rot. Bonds6

About 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (PubChem CID 11190909) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
PubChem CID11190909
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)c2ccccc21
InChIInChI=1S/C28H28N4O2S/c1-30-24-7-3-4-8-25(24)32(28(30)33)21-15-18-31(19-16-21)17-14-20-10-12-22(13-11-20)34-27-29-23-6-2-5-9-26(23)35-27/h2-13,21H,14-19H2,1H3
InChIKeyYALDRDNOXRAUNF-UHFFFAOYSA-N
XLogP5.62
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (CID 11190909) is 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(C2CCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)CC2)c2ccccc21.
What is the InChIKey of 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The InChIKey is YALDRDNOXRAUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-30-24-7-3-4-8-25(24)32(28(30)33)21-15-18-31(19-16-21)17-14-20-10-12-22(13-11-20)34-27-29-23-6-2-5-9-26(23)35-27/h2-13,21H,14-19H2,1H3.
What are the key properties of 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one has a molecular weight of 484.63 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 11190909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).