1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol

C46H44N10O4S2 — CID 91550215

IUPAC1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol
SMILESCC(O)(Cc1cnc(N2CCOCC2)c(Oc2ccc(Nc3nc4ccccc4s3)cc2)n1)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C46H44N10O4S2/c1-46(57,30-18-22-55(23-19-30)40-42(48-21-20-47-40)59-34-14-10-31(11-15-34)51-44-53-36-6-2-4-8-38(36)61-44)28-33-29-49-41(56-24-26-58-27-25-56)43(50-33)60-35-16-12-32(13-17-35)52-45-54-37-7-3-5-9-39(37)62-45/h2-17,20-21,29-30,57H,18-19,22-28H2,1H3,(H,51,53)(H,52,54)
InChIKeyATLMJGFSXFEJEU-UHFFFAOYSA-N
MW865.06 g/mol
LogP9.60
Rot. Bonds13

About 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol

1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol (PubChem CID 91550215) has the molecular formula C46H44N10O4S2 and a molecular weight of 865.06 g/mol. Its IUPAC name is 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol
PubChem CID91550215
Molecular FormulaC46H44N10O4S2
Molecular Weight865.06 g/mol
Exact Mass864.30
IUPAC Name1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol
SMILESCC(O)(Cc1cnc(N2CCOCC2)c(Oc2ccc(Nc3nc4ccccc4s3)cc2)n1)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C46H44N10O4S2/c1-46(57,30-18-22-55(23-19-30)40-42(48-21-20-47-40)59-34-14-10-31(11-15-34)51-44-53-36-6-2-4-8-38(36)61-44)28-33-29-49-41(56-24-26-58-27-25-56)43(50-33)60-35-16-12-32(13-17-35)52-45-54-37-7-3-5-9-39(37)62-45/h2-17,20-21,29-30,57H,18-19,22-28H2,1H3,(H,51,53)(H,52,54)
InChIKeyATLMJGFSXFEJEU-UHFFFAOYSA-N
XLogP9.60
TPSA155.80 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.06
LogP ≤ 59.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol (CID 91550215) is 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol is CC(O)(Cc1cnc(N2CCOCC2)c(Oc2ccc(Nc3nc4ccccc4s3)cc2)n1)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol?
The InChIKey is ATLMJGFSXFEJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N10O4S2/c1-46(57,30-18-22-55(23-19-30)40-42(48-21-20-47-40)59-34-14-10-31(11-15-34)51-44-53-36-6-2-4-8-38(36)61-44)28-33-29-49-41(56-24-26-58-27-25-56)43(50-33)60-35-16-12-32(13-17-35)52-45-54-37-7-3-5-9-39(37)62-45/h2-17,20-21,29-30,57H,18-19,22-28H2,1H3,(H,51,53)(H,52,54).
What are the key properties of 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol?
1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol has a molecular weight of 865.06 g/mol, XLogP of 9.60, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-morpholin-4-ylpyrazin-2-yl]-2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 91550215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).