2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate

C28H34N6O2S — CID 24817259

IUPAC2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(CN2CCCCC2)cs1
InChIInChI=1S/C28H34N6O2S/c1-22(35)36-19-18-33(28-30-24(21-37-28)20-32-14-5-2-6-15-32)16-7-17-34-26-9-4-3-8-25(26)31-27(34)23-10-12-29-13-11-23/h3-4,8-13,21H,2,5-7,14-20H2,1H3
InChIKeyILNCUXLTCWDVKP-UHFFFAOYSA-N
MW518.69 g/mol
LogP5.00
Rot. Bonds11

About 2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate

2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate (PubChem CID 24817259) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate
PubChem CID24817259
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC Name2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(CN2CCCCC2)cs1
InChIInChI=1S/C28H34N6O2S/c1-22(35)36-19-18-33(28-30-24(21-37-28)20-32-14-5-2-6-15-32)16-7-17-34-26-9-4-3-8-25(26)31-27(34)23-10-12-29-13-11-23/h3-4,8-13,21H,2,5-7,14-20H2,1H3
InChIKeyILNCUXLTCWDVKP-UHFFFAOYSA-N
XLogP5.00
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate?
The IUPAC name of 2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate (CID 24817259) is 2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate?
The canonical SMILES for 2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate is CC(=O)OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(CN2CCCCC2)cs1.
What is the InChIKey of 2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate?
The InChIKey is ILNCUXLTCWDVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-22(35)36-19-18-33(28-30-24(21-37-28)20-32-14-5-2-6-15-32)16-7-17-34-26-9-4-3-8-25(26)31-27(34)23-10-12-29-13-11-23/h3-4,8-13,21H,2,5-7,14-20H2,1H3.
What are the key properties of 2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate?
2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate has a molecular weight of 518.69 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]amino]ethyl acetate is sourced from PubChem (CID 24817259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).