1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone

C50H46N10O6 — CID 158661064

IUPAC1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.CC(=O)N1CCC[C@H](c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/2C25H23N5O3/c2*1-16(31)30-14-4-5-18(15-30)22-25(27-13-12-26-22)33-19-10-8-17(9-11-19)23(32)24-28-20-6-2-3-7-21(20)29-24/h2*2-3,6-13,18H,4-5,14-15H2,1H3,(H,28,29)/t2*18-/m10/s1
InChIKeyICTNQDLDCZXAPK-JJMXQKMNSA-N
MW882.98 g/mol
LogP8.20
Rot. Bonds10

About 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone

1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone (PubChem CID 158661064) has the molecular formula C50H46N10O6 and a molecular weight of 882.98 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
PubChem CID158661064
Molecular FormulaC50H46N10O6
Molecular Weight882.98 g/mol
Exact Mass882.36
IUPAC Name1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.CC(=O)N1CCC[C@H](c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/2C25H23N5O3/c2*1-16(31)30-14-4-5-18(15-30)22-25(27-13-12-26-22)33-19-10-8-17(9-11-19)23(32)24-28-20-6-2-3-7-21(20)29-24/h2*2-3,6-13,18H,4-5,14-15H2,1H3,(H,28,29)/t2*18-/m10/s1
InChIKeyICTNQDLDCZXAPK-JJMXQKMNSA-N
XLogP8.20
TPSA202.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.98
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

Amg 579
CID 59351313
1h-Benzimidazol-2-Yl(4-{[3-(Morpholin-4-Yl)pyrazin-2-Yl]oxy}phenyl)methanone
CID 46207938
4-(2-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyridin-3-yl)-1-methylpyrrolidin-2-one
CID 59326873
1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59326903
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006
(1H-benzo[d]imidazol-2-yl)(4-(3-(tetrahydro-2H-pyran-4-yl)pyrazin-2-yloxy)phenyl)methanone
CID 59351198
(1H-benzo[d]imidazol-2-yl)(4-(3-(2-(trifluoromethyl)pyridin-4-yl)pyrazin-2-yloxy)phenyl)methanone
CID 46207696
1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 46207939
1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 46208071
1H-benzimidazol-2-yl-[4-[3-(4-hydroxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208072
1H-benzimidazol-2-yl-[4-[3-(4-methoxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208073
1H-benzimidazol-2-yl-[4-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208209

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone (CID 158661064) is 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.CC(=O)N1CCC[C@H](c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is ICTNQDLDCZXAPK-JJMXQKMNSA-N. The full InChI is InChI=1S/2C25H23N5O3/c2*1-16(31)30-14-4-5-18(15-30)22-25(27-13-12-26-22)33-19-10-8-17(9-11-19)23(32)24-28-20-6-2-3-7-21(20)29-24/h2*2-3,6-13,18H,4-5,14-15H2,1H3,(H,28,29)/t2*18-/m10/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone?
1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 882.98 g/mol, XLogP of 8.20, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone;1-[(3S)-3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 158661064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).