1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone

C25H21N5O2S — CID 70915878

IUPAC1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone
SMILESCc1ncsc1CCCc1nccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H21N5O2S/c1-16-22(33-15-28-16)8-4-7-21-25(27-14-13-26-21)32-18-11-9-17(10-12-18)23(31)24-29-19-5-2-3-6-20(19)30-24/h2-3,5-6,9-15H,4,7-8H2,1H3,(H,29,30)
InChIKeyNDFWAARYXJEABX-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.32
Rot. Bonds8

About 1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone

1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone (PubChem CID 70915878) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone
PubChem CID70915878
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone
SMILESCc1ncsc1CCCc1nccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C25H21N5O2S/c1-16-22(33-15-28-16)8-4-7-21-25(27-14-13-26-21)32-18-11-9-17(10-12-18)23(31)24-29-19-5-2-3-6-20(19)30-24/h2-3,5-6,9-15H,4,7-8H2,1H3,(H,29,30)
InChIKeyNDFWAARYXJEABX-UHFFFAOYSA-N
XLogP5.32
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone (CID 70915878) is 1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone is Cc1ncsc1CCCc1nccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone?
The InChIKey is NDFWAARYXJEABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-16-22(33-15-28-16)8-4-7-21-25(27-14-13-26-21)32-18-11-9-17(10-12-18)23(31)24-29-19-5-2-3-6-20(19)30-24/h2-3,5-6,9-15H,4,7-8H2,1H3,(H,29,30).
What are the key properties of 1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone?
1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone has a molecular weight of 455.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 70915878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).