1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone

C28H29N5O3 — CID 143998274

IUPAC1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone
SMILESC/C=C(\COC)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C28H29N5O3/c1-3-21(18-35-2)33-16-12-19(13-17-33)25-28(30-15-14-29-25)36-22-10-8-20(9-11-22)26(34)27-31-23-6-4-5-7-24(23)32-27/h3-11,14-15,19H,12-13,16-18H2,1-2H3,(H,31,32)/b21-3+
InChIKeyNHEJKOQGPMWDEW-WSVFEZOKSA-N
MW483.57 g/mol
LogP5.11
Rot. Bonds8

About 1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone

1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone (PubChem CID 143998274) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone
PubChem CID143998274
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone
SMILESC/C=C(\COC)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C28H29N5O3/c1-3-21(18-35-2)33-16-12-19(13-17-33)25-28(30-15-14-29-25)36-22-10-8-20(9-11-22)26(34)27-31-23-6-4-5-7-24(23)32-27/h3-11,14-15,19H,12-13,16-18H2,1-2H3,(H,31,32)/b21-3+
InChIKeyNHEJKOQGPMWDEW-WSVFEZOKSA-N
XLogP5.11
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.11
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-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone (CID 143998274) is 1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone is C/C=C(\COC)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone?
The InChIKey is NHEJKOQGPMWDEW-WSVFEZOKSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-3-21(18-35-2)33-16-12-19(13-17-33)25-28(30-15-14-29-25)36-22-10-8-20(9-11-22)26(34)27-31-23-6-4-5-7-24(23)32-27/h3-11,14-15,19H,12-13,16-18H2,1-2H3,(H,31,32)/b21-3+.
What are the key properties of 1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone?
1H-benzimidazol-2-yl-[4-[3-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone has a molecular weight of 483.57 g/mol, XLogP of 5.11, 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-[1-[(E)-1-methoxybut-2-en-2-yl]piperidin-4-yl]pyrazin-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 143998274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).