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

C25H27N5O2S — CID 46209046

IUPAC2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H27N5O2S/c1-25(2,31)17-11-15-30(16-12-17)22-23(27-14-13-26-22)32-19-9-7-18(8-10-19)28-24-29-20-5-3-4-6-21(20)33-24/h3-10,13-14,17,31H,11-12,15-16H2,1-2H3,(H,28,29)
InChIKeyARBDZNDJQUKKDD-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.61
Rot. Bonds6

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

2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol (PubChem CID 46209046) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol
PubChem CID46209046
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H27N5O2S/c1-25(2,31)17-11-15-30(16-12-17)22-23(27-14-13-26-22)32-19-9-7-18(8-10-19)28-24-29-20-5-3-4-6-21(20)33-24/h3-10,13-14,17,31H,11-12,15-16H2,1-2H3,(H,28,29)
InChIKeyARBDZNDJQUKKDD-UHFFFAOYSA-N
XLogP5.61
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol (CID 46209046) is 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 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol is CC(C)(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol?
The InChIKey is ARBDZNDJQUKKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-25(2,31)17-11-15-30(16-12-17)22-23(27-14-13-26-22)32-19-9-7-18(8-10-19)28-24-29-20-5-3-4-6-21(20)33-24/h3-10,13-14,17,31H,11-12,15-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol?
2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol has a molecular weight of 461.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 46209046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).