2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol

C30H31ClN6O2S — CID 24793384

IUPAC2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol
SMILESCc1ccc(-c2csc(N3CCN(c4cc5c(cc4Cl)nc(-c4ccncc4)n5CCOCCO)CC3)n2)cc1
InChIInChI=1S/C30H31ClN6O2S/c1-21-2-4-22(5-3-21)26-20-40-30(34-26)36-12-10-35(11-13-36)27-19-28-25(18-24(27)31)33-29(23-6-8-32-9-7-23)37(28)14-16-39-17-15-38/h2-9,18-20,38H,10-17H2,1H3
InChIKeyTZIOKJCQSOEEHE-UHFFFAOYSA-N
MW575.14 g/mol
LogP5.52
Rot. Bonds9

About 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol

2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol (PubChem CID 24793384) has the molecular formula C30H31ClN6O2S and a molecular weight of 575.14 g/mol. Its IUPAC name is 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol
PubChem CID24793384
Molecular FormulaC30H31ClN6O2S
Molecular Weight575.14 g/mol
Exact Mass574.19
IUPAC Name2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol
SMILESCc1ccc(-c2csc(N3CCN(c4cc5c(cc4Cl)nc(-c4ccncc4)n5CCOCCO)CC3)n2)cc1
InChIInChI=1S/C30H31ClN6O2S/c1-21-2-4-22(5-3-21)26-20-40-30(34-26)36-12-10-35(11-13-36)27-19-28-25(18-24(27)31)33-29(23-6-8-32-9-7-23)37(28)14-16-39-17-15-38/h2-9,18-20,38H,10-17H2,1H3
InChIKeyTZIOKJCQSOEEHE-UHFFFAOYSA-N
XLogP5.52
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.14
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol (CID 24793384) is 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol is Cc1ccc(-c2csc(N3CCN(c4cc5c(cc4Cl)nc(-c4ccncc4)n5CCOCCO)CC3)n2)cc1.
What is the InChIKey of 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol?
The InChIKey is TZIOKJCQSOEEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O2S/c1-21-2-4-22(5-3-21)26-20-40-30(34-26)36-12-10-35(11-13-36)27-19-28-25(18-24(27)31)33-29(23-6-8-32-9-7-23)37(28)14-16-39-17-15-38/h2-9,18-20,38H,10-17H2,1H3.
What are the key properties of 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol?
2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol has a molecular weight of 575.14 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylbenzimidazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 24793384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).