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

C46H42N10O5S — CID 90990103

IUPAC1H-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
SMILESCOC1CCN(c2ncc(OCC3CCN(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)C3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C46H42N10O5S/c1-58-32-19-24-55(25-20-32)43-45(61-34-16-12-31(13-17-34)50-46-53-37-8-4-5-9-38(37)62-46)54-39(26-49-43)59-28-29-18-23-56(27-29)42-44(48-22-21-47-42)60-33-14-10-30(11-15-33)40(57)41-51-35-6-2-3-7-36(35)52-41/h2-17,21-22,26,29,32H,18-20,23-25,27-28H2,1H3,(H,50,53)(H,51,52)
InChIKeyQKRNQBYKKICMRM-UHFFFAOYSA-N
MW846.97 g/mol
LogP8.83
Rot. Bonds14

About 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

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 (PubChem CID 90990103) has the molecular formula C46H42N10O5S and a molecular weight of 846.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1H-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
PubChem CID90990103
Molecular FormulaC46H42N10O5S
Molecular Weight846.97 g/mol
Exact Mass846.31
IUPAC Name1H-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
SMILESCOC1CCN(c2ncc(OCC3CCN(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)C3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C46H42N10O5S/c1-58-32-19-24-55(25-20-32)43-45(61-34-16-12-31(13-17-34)50-46-53-37-8-4-5-9-38(37)62-46)54-39(26-49-43)59-28-29-18-23-56(27-29)42-44(48-22-21-47-42)60-33-14-10-30(11-15-33)40(57)41-51-35-6-2-3-7-36(35)52-41/h2-17,21-22,26,29,32H,18-20,23-25,27-28H2,1H3,(H,50,53)(H,51,52)
InChIKeyQKRNQBYKKICMRM-UHFFFAOYSA-N
XLogP8.83
TPSA165.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.97
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

Benzo[d]thiazol-2-yl(4-(3-morpholinopyrazin-2-yloxy)phenyl)methanone
CID 46208937
4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 67384173
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
4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one
CID 159035363
4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carbaldehyde;N-(cyclohexylmethyl)-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;3,3-dibromo-1,1,1-trifluoropropan-2-one;methane
CID 161159401
1H-benzimidazol-2-yl-[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrazin-2-yl]oxyphenyl]methanone
CID 59351211
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
1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
CID 87418994
2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[2-[4-[2-[2-[4-(1,3-thiazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenoxy]ethyl]piperazin-1-yl]propyl]phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 90747254
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
N-[4-[6-[5-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-(6-methyl-3-pyridinyl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 90792064

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCN(c2ncc(OCC3CCN(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)C3)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is QKRNQBYKKICMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N10O5S/c1-58-32-19-24-55(25-20-32)43-45(61-34-16-12-31(13-17-34)50-46-53-37-8-4-5-9-38(37)62-46)54-39(26-49-43)59-28-29-18-23-56(27-29)42-44(48-22-21-47-42)60-33-14-10-30(11-15-33)40(57)41-51-35-6-2-3-7-36(35)52-41/h2-17,21-22,26,29,32H,18-20,23-25,27-28H2,1H3,(H,50,53)(H,51,52).
What are the key properties of 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?
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 has a molecular weight of 846.97 g/mol, XLogP of 8.83, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90990103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).