(3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile

C24H20N6O2 — CID 59351257

IUPAC(3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile
SMILESN#C[C@H]1CCCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C24H20N6O2/c25-14-16-4-3-13-30(15-16)23-24(27-12-11-26-23)32-18-9-7-17(8-10-18)21(31)22-28-19-5-1-2-6-20(19)29-22/h1-2,5-12,16H,3-4,13,15H2,(H,28,29)/t16-/m1/s1
InChIKeyCRADTAWBRCPFQI-MRXNPFEDSA-N
MW424.46 g/mol
LogP4.12
Rot. Bonds5

About (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile

(3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile (PubChem CID 59351257) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile
PubChem CID59351257
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name(3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile
SMILESN#C[C@H]1CCCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C24H20N6O2/c25-14-16-4-3-13-30(15-16)23-24(27-12-11-26-23)32-18-9-7-17(8-10-18)21(31)22-28-19-5-1-2-6-20(19)29-22/h1-2,5-12,16H,3-4,13,15H2,(H,28,29)/t16-/m1/s1
InChIKeyCRADTAWBRCPFQI-MRXNPFEDSA-N
XLogP4.12
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile?
The IUPAC name of (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile (CID 59351257) is (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile is N#C[C@H]1CCCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile?
The InChIKey is CRADTAWBRCPFQI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20N6O2/c25-14-16-4-3-13-30(15-16)23-24(27-12-11-26-23)32-18-9-7-17(8-10-18)21(31)22-28-19-5-1-2-6-20(19)29-22/h1-2,5-12,16H,3-4,13,15H2,(H,28,29)/t16-/m1/s1.
What are the key properties of (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile?
(3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile has a molecular weight of 424.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 59351257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).