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

C25H24FN5O2S — CID 59351210

IUPAC(2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one
SMILESC[C@H](F)C(=O)N1CCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H24FN5O2S/c1-16(26)24(32)31-14-10-17(11-15-31)22-23(28-13-12-27-22)33-19-8-6-18(7-9-19)29-25-30-20-4-2-3-5-21(20)34-25/h2-9,12-13,16-17H,10-11,14-15H2,1H3,(H,29,30)/t16-/m0/s1
InChIKeyNFJWUVZWQQNUEZ-INIZCTEOSA-N
MW477.57 g/mol
LogP5.69
Rot. Bonds6

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

(2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one (PubChem CID 59351210) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is (2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one
PubChem CID59351210
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC Name(2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one
SMILESC[C@H](F)C(=O)N1CCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H24FN5O2S/c1-16(26)24(32)31-14-10-17(11-15-31)22-23(28-13-12-27-22)33-19-8-6-18(7-9-19)29-25-30-20-4-2-3-5-21(20)34-25/h2-9,12-13,16-17H,10-11,14-15H2,1H3,(H,29,30)/t16-/m0/s1
InChIKeyNFJWUVZWQQNUEZ-INIZCTEOSA-N
XLogP5.69
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one?
The IUPAC name of (2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one (CID 59351210) is (2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one.
What is the SMILES notation for (2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one?
The canonical SMILES for (2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one is C[C@H](F)C(=O)N1CCC(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of (2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one?
The InChIKey is NFJWUVZWQQNUEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-16(26)24(32)31-14-10-17(11-15-31)22-23(28-13-12-27-22)33-19-8-6-18(7-9-19)29-25-30-20-4-2-3-5-21(20)34-25/h2-9,12-13,16-17H,10-11,14-15H2,1H3,(H,29,30)/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one?
(2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one has a molecular weight of 477.57 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one is sourced from PubChem (CID 59351210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).