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

C25H24F3N5O2S — CID 46209162

IUPAC2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C25H24F3N5O2S/c1-24(34,25(26,27)28)16-10-14-33(15-11-16)21-22(30-13-12-29-21)35-18-8-6-17(7-9-18)31-23-32-19-4-2-3-5-20(19)36-23/h2-9,12-13,16,34H,10-11,14-15H2,1H3,(H,31,32)
InChIKeyDXWVYUAWMGHOEQ-UHFFFAOYSA-N
MW515.56 g/mol
LogP6.15
Rot. Bonds6

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

2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 46209162) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID46209162
Molecular FormulaC25H24F3N5O2S
Molecular Weight515.56 g/mol
Exact Mass515.16
IUPAC Name2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C25H24F3N5O2S/c1-24(34,25(26,27)28)16-10-14-33(15-11-16)21-22(30-13-12-29-21)35-18-8-6-17(7-9-18)31-23-32-19-4-2-3-5-20(19)36-23/h2-9,12-13,16,34H,10-11,14-15H2,1H3,(H,31,32)
InChIKeyDXWVYUAWMGHOEQ-UHFFFAOYSA-N
XLogP6.15
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 56.15
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]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol (CID 46209162) is 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol is CC(O)(C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1)C(F)(F)F.
What is the InChIKey of 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is DXWVYUAWMGHOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2S/c1-24(34,25(26,27)28)16-10-14-33(15-11-16)21-22(30-13-12-29-21)35-18-8-6-17(7-9-18)31-23-32-19-4-2-3-5-20(19)36-23/h2-9,12-13,16,34H,10-11,14-15H2,1H3,(H,31,32).
What are the key properties of 2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol?
2-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 515.56 g/mol, XLogP of 6.15, 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]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 46209162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).