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

C48H40N10O4S — CID 91082153

IUPAC1H-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
SMILESCC(O)(Cc1cnc(-c2cccnc2)c(Oc2ccc(Nc3nc4ccccc4s3)cc2)n1)C1CCCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C48H40N10O4S/c1-48(60,26-34-28-52-41(31-8-6-22-49-27-31)45(53-34)61-36-20-16-33(17-21-36)54-47-57-39-12-4-5-13-40(39)63-47)32-9-7-25-58(29-32)44-46(51-24-23-50-44)62-35-18-14-30(15-19-35)42(59)43-55-37-10-2-3-11-38(37)56-43/h2-6,8,10-24,27-28,32,60H,7,9,25-26,29H2,1H3,(H,54,57)(H,55,56)
InChIKeyWOTLOOUUJAJAGL-UHFFFAOYSA-N
MW852.98 g/mol
LogP9.58
Rot. Bonds13

About 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

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 (PubChem CID 91082153) has the molecular formula C48H40N10O4S and a molecular weight of 852.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1H-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
PubChem CID91082153
Molecular FormulaC48H40N10O4S
Molecular Weight852.98 g/mol
Exact Mass852.30
IUPAC Name1H-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
SMILESCC(O)(Cc1cnc(-c2cccnc2)c(Oc2ccc(Nc3nc4ccccc4s3)cc2)n1)C1CCCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C48H40N10O4S/c1-48(60,26-34-28-52-41(31-8-6-22-49-27-31)45(53-34)61-36-20-16-33(17-21-36)54-47-57-39-12-4-5-13-40(39)63-47)32-9-7-25-58(29-32)44-46(51-24-23-50-44)62-35-18-14-30(15-19-35)42(59)43-55-37-10-2-3-11-38(37)56-43/h2-6,8,10-24,27-28,32,60H,7,9,25-26,29H2,1H3,(H,54,57)(H,55,56)
InChIKeyWOTLOOUUJAJAGL-UHFFFAOYSA-N
XLogP9.58
TPSA177.05 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.98
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
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
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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
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
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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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)(Cc1cnc(-c2cccnc2)c(Oc2ccc(Nc3nc4ccccc4s3)cc2)n1)C1CCCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is WOTLOOUUJAJAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N10O4S/c1-48(60,26-34-28-52-41(31-8-6-22-49-27-31)45(53-34)61-36-20-16-33(17-21-36)54-47-57-39-12-4-5-13-40(39)63-47)32-9-7-25-58(29-32)44-46(51-24-23-50-44)62-35-18-14-30(15-19-35)42(59)43-55-37-10-2-3-11-38(37)56-43/h2-6,8,10-24,27-28,32,60H,7,9,25-26,29H2,1H3,(H,54,57)(H,55,56).
What are the key properties of 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?
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 has a molecular weight of 852.98 g/mol, XLogP of 9.58, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91082153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).