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

C26H27N5O3 — CID 46208071

IUPAC1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
SMILESCC(C)(O)C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C26H27N5O3/c1-26(2,33)18-11-15-31(16-12-18)24-25(28-14-13-27-24)34-19-9-7-17(8-10-19)22(32)23-29-20-5-3-4-6-21(20)30-23/h3-10,13-14,18,33H,11-12,15-16H2,1-2H3,(H,29,30)
InChIKeyMHWRPPDPBNSAHO-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.36
Rot. Bonds6

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

1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone (PubChem CID 46208071) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
PubChem CID46208071
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
SMILESCC(C)(O)C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C26H27N5O3/c1-26(2,33)18-11-15-31(16-12-18)24-25(28-14-13-27-24)34-19-9-7-17(8-10-19)22(32)23-29-20-5-3-4-6-21(20)30-23/h3-10,13-14,18,33H,11-12,15-16H2,1-2H3,(H,29,30)
InChIKeyMHWRPPDPBNSAHO-UHFFFAOYSA-N
XLogP4.36
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone (CID 46208071) is 1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone is CC(C)(O)C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
The InChIKey is MHWRPPDPBNSAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-26(2,33)18-11-15-31(16-12-18)24-25(28-14-13-27-24)34-19-9-7-17(8-10-19)22(32)23-29-20-5-3-4-6-21(20)30-23/h3-10,13-14,18,33H,11-12,15-16H2,1-2H3,(H,29,30).
What are the key properties of 1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone has a molecular weight of 457.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 46208071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).