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

C46H41N11O5S — CID 90791856

IUPAC4-[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
SMILESCOCC1CCN(c2ncc(CN3CCN(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3=O)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C46H41N11O5S/c1-60-28-29-18-21-56(25-29)43-45(62-34-16-12-31(13-17-34)51-46-54-37-8-4-5-9-38(37)63-46)50-32(24-49-43)26-55-22-23-57(27-39(55)58)42-44(48-20-19-47-42)61-33-14-10-30(11-15-33)40(59)41-52-35-6-2-3-7-36(35)53-41/h2-17,19-20,24,29H,18,21-23,25-28H2,1H3,(H,51,54)(H,52,53)
InChIKeyDPAJVLZZWXQQOY-UHFFFAOYSA-N
MW859.97 g/mol
LogP7.63
Rot. Bonds14

About 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

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 (PubChem CID 90791856) has the molecular formula C46H41N11O5S and a molecular weight of 859.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID90791856
Molecular FormulaC46H41N11O5S
Molecular Weight859.97 g/mol
Exact Mass859.30
IUPAC Name4-[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
SMILESCOCC1CCN(c2ncc(CN3CCN(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3=O)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C46H41N11O5S/c1-60-28-29-18-21-56(25-29)43-45(62-34-16-12-31(13-17-34)51-46-54-37-8-4-5-9-38(37)63-46)50-32(24-49-43)26-55-22-23-57(27-39(55)58)42-44(48-20-19-47-42)61-33-14-10-30(11-15-33)40(59)41-52-35-6-2-3-7-36(35)53-41/h2-17,19-20,24,29H,18,21-23,25-28H2,1H3,(H,51,54)(H,52,53)
InChIKeyDPAJVLZZWXQQOY-UHFFFAOYSA-N
XLogP7.63
TPSA176.71 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.97
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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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
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CID 91481506
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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
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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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1CCN(c2ncc(CN3CCN(c4nccnc4Oc4ccc(C(=O)c5nc6ccccc6[nH]5)cc4)CC3=O)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is DPAJVLZZWXQQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N11O5S/c1-60-28-29-18-21-56(25-29)43-45(62-34-16-12-31(13-17-34)51-46-54-37-8-4-5-9-38(37)63-46)50-32(24-49-43)26-55-22-23-57(27-39(55)58)42-44(48-20-19-47-42)61-33-14-10-30(11-15-33)40(59)41-52-35-6-2-3-7-36(35)53-41/h2-17,19-20,24,29H,18,21-23,25-28H2,1H3,(H,51,54)(H,52,53).
What are the key properties of 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?
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 has a molecular weight of 859.97 g/mol, XLogP of 7.63, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90791856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).