1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone

C48H43N9O5S — CID 143998191

IUPAC1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone
SMILESO=C(c1ccc(Oc2nccnc2C2CCN(C(=O)Cc3cnc([C@@H]4CCC[C@H](O)C4)c(Oc4ccc(Nc5nc6ccccc6s5)cc4)n3)CC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C48H43N9O5S/c58-34-7-5-6-31(26-34)43-47(62-36-18-14-32(15-19-36)53-48-56-39-10-3-4-11-40(39)63-48)52-33(28-51-43)27-41(59)57-24-20-29(21-25-57)42-46(50-23-22-49-42)61-35-16-12-30(13-17-35)44(60)45-54-37-8-1-2-9-38(37)55-45/h1-4,8-19,22-23,28-29,31,34,58H,5-7,20-21,24-27H2,(H,53,56)(H,54,55)/t31-,34+/m1/s1
InChIKeyRSZRUFNJWPMRDJ-FJQKOURKSA-N
MW858.00 g/mol
LogP9.28
Rot. Bonds12

About 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone

1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone (PubChem CID 143998191) has the molecular formula C48H43N9O5S and a molecular weight of 858.00 g/mol. Its IUPAC name is 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone
PubChem CID143998191
Molecular FormulaC48H43N9O5S
Molecular Weight858.00 g/mol
Exact Mass857.31
IUPAC Name1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone
SMILESO=C(c1ccc(Oc2nccnc2C2CCN(C(=O)Cc3cnc([C@@H]4CCC[C@H](O)C4)c(Oc4ccc(Nc5nc6ccccc6s5)cc4)n3)CC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C48H43N9O5S/c58-34-7-5-6-31(26-34)43-47(62-36-18-14-32(15-19-36)53-48-56-39-10-3-4-11-40(39)63-48)52-33(28-51-43)27-41(59)57-24-20-29(21-25-57)42-46(50-23-22-49-42)61-35-16-12-30(13-17-35)44(60)45-54-37-8-1-2-9-38(37)55-45/h1-4,8-19,22-23,28-29,31,34,58H,5-7,20-21,24-27H2,(H,53,56)(H,54,55)/t31-,34+/m1/s1
InChIKeyRSZRUFNJWPMRDJ-FJQKOURKSA-N
XLogP9.28
TPSA181.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.00
LogP ≤ 59.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]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
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
CID 90810280
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
1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-hydroxycyclohexyl)pyrazin-2-yl]ethanone
CID 91587583
4-[5-[5-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxan-2-yl]-3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one
CID 91588245
4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]cyclohexan-1-one;3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-ol;ethane
CID 143998182

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone?
The IUPAC name of 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone (CID 143998191) is 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone is O=C(c1ccc(Oc2nccnc2C2CCN(C(=O)Cc3cnc([C@@H]4CCC[C@H](O)C4)c(Oc4ccc(Nc5nc6ccccc6s5)cc4)n3)CC2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone?
The InChIKey is RSZRUFNJWPMRDJ-FJQKOURKSA-N. The full InChI is InChI=1S/C48H43N9O5S/c58-34-7-5-6-31(26-34)43-47(62-36-18-14-32(15-19-36)53-48-56-39-10-3-4-11-40(39)63-48)52-33(28-51-43)27-41(59)57-24-20-29(21-25-57)42-46(50-23-22-49-42)61-35-16-12-30(13-17-35)44(60)45-54-37-8-1-2-9-38(37)55-45/h1-4,8-19,22-23,28-29,31,34,58H,5-7,20-21,24-27H2,(H,53,56)(H,54,55)/t31-,34+/m1/s1.
What are the key properties of 1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone?
1-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone has a molecular weight of 858.00 g/mol, XLogP of 9.28, 12 rotatable bonds, 3 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]piperidin-1-yl]-2-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]ethanone is sourced from PubChem (CID 143998191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).