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

C24H25N5O2S — CID 59351288

IUPAC1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H25N5O2S/c1-16(30)17-10-14-29(15-11-17)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3,(H,27,28)
InChIKeyGNWKATFENPQMIQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.22
Rot. Bonds6

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

1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol (PubChem CID 59351288) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol
PubChem CID59351288
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H25N5O2S/c1-16(30)17-10-14-29(15-11-17)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3,(H,27,28)
InChIKeyGNWKATFENPQMIQ-UHFFFAOYSA-N
XLogP5.22
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol (CID 59351288) is 1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol is CC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol?
The InChIKey is GNWKATFENPQMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-16(30)17-10-14-29(15-11-17)22-23(26-13-12-25-22)31-19-8-6-18(7-9-19)27-24-28-20-4-2-3-5-21(20)32-24/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3,(H,27,28).
What are the key properties of 1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol?
1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol has a molecular weight of 447.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol is sourced from PubChem (CID 59351288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).