1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone

C48H36N10O4S — CID 90810280

IUPAC1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone
SMILESCc1cc(-c2ncc(CC(=O)N3CC=C(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)ccn1
InChIInChI=1S/C48H36N10O4S/c1-29-26-32(18-21-49-29)43-47(62-36-16-12-33(13-17-36)54-48-57-39-8-4-5-9-40(39)63-48)53-34(28-52-43)27-41(59)58-24-19-30(20-25-58)42-46(51-23-22-50-42)61-35-14-10-31(11-15-35)44(60)45-55-37-6-2-3-7-38(37)56-45/h2-19,21-23,26,28H,20,24-25,27H2,1H3,(H,54,57)(H,55,56)
InChIKeyHLPUBRYIACGHSX-UHFFFAOYSA-N
MW848.95 g/mol
LogP9.54
Rot. Bonds12

About 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone

1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone (PubChem CID 90810280) has the molecular formula C48H36N10O4S and a molecular weight of 848.95 g/mol. Its IUPAC name is 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone
PubChem CID90810280
Molecular FormulaC48H36N10O4S
Molecular Weight848.95 g/mol
Exact Mass848.26
IUPAC Name1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone
SMILESCc1cc(-c2ncc(CC(=O)N3CC=C(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)ccn1
InChIInChI=1S/C48H36N10O4S/c1-29-26-32(18-21-49-29)43-47(62-36-16-12-33(13-17-36)54-48-57-39-8-4-5-9-40(39)63-48)53-34(28-52-43)27-41(59)58-24-19-30(20-25-58)42-46(51-23-22-50-42)61-35-14-10-31(11-15-35)44(60)45-55-37-6-2-3-7-38(37)56-45/h2-19,21-23,26,28H,20,24-25,27H2,1H3,(H,54,57)(H,55,56)
InChIKeyHLPUBRYIACGHSX-UHFFFAOYSA-N
XLogP9.54
TPSA173.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone with MolForge

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Related Compounds

1H-benzimidazol-2-yl-[4-[3-[1-[6-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenoxy]pyrazin-2-yl]-2-methoxypyridin-1-ium-4-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 91159356
3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-[1-(2-fluoropropanoyl)piperidin-4-yl]pyrazin-1-ium-1-yl]-1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one
CID 91481506
1H-benzimidazol-2-yl-[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrazin-2-yl]oxyphenyl]methanone
CID 59351211
N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 59693955
1H-benzimidazol-2-yl-[4-[3-[3-(4-methyl-1,3-thiazol-5-yl)propyl]pyrazin-2-yl]oxyphenyl]methanone
CID 70915878
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
CID 87395293
4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-1-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]methyl]piperazin-2-one
CID 90791856
1H-benzimidazol-2-yl-[4-[3-[3-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(4-methoxypiperidin-1-yl)pyrazin-2-yl]oxymethyl]pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 90990103
1H-benzimidazol-2-yl-[4-[3-[3-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-pyridin-3-ylpyrazin-2-yl]-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 91082153
1-[4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-6-methyl-2-pyridinyl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 91127479
2-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-4-[[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(5-methoxy-3-pyridinyl)pyrazin-2-yl]methyl]-4-methylcyclohexan-1-one
CID 91369866
2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide
CID 91391128

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone (CID 90810280) is 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone is Cc1cc(-c2ncc(CC(=O)N3CC=C(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)ccn1.
What is the InChIKey of 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone?
The InChIKey is HLPUBRYIACGHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N10O4S/c1-29-26-32(18-21-49-29)43-47(62-36-16-12-33(13-17-36)54-48-57-39-8-4-5-9-40(39)63-48)53-34(28-52-43)27-41(59)58-24-19-30(20-25-58)42-46(51-23-22-50-42)61-35-14-10-31(11-15-35)44(60)45-55-37-6-2-3-7-38(37)56-45/h2-19,21-23,26,28H,20,24-25,27H2,1H3,(H,54,57)(H,55,56).
What are the key properties of 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone?
1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone has a molecular weight of 848.95 g/mol, XLogP of 9.54, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(2-methyl-4-pyridinyl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 90810280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).