1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone

C24H23N5O2S — CID 59326780

IUPAC1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H23N5O2S/c1-17(30)28-13-15-29(16-14-28)21-6-4-12-25-23(21)31-19-10-8-18(9-11-19)26-24-27-20-5-2-3-7-22(20)32-24/h2-12H,13-16H2,1H3,(H,26,27)
InChIKeyYLYRNAJXHNFGQM-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.90
Rot. Bonds5

About 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone

1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 59326780) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID59326780
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H23N5O2S/c1-17(30)28-13-15-29(16-14-28)21-6-4-12-25-23(21)31-19-10-8-18(9-11-19)26-24-27-20-5-2-3-7-22(20)32-24/h2-12H,13-16H2,1H3,(H,26,27)
InChIKeyYLYRNAJXHNFGQM-UHFFFAOYSA-N
XLogP4.90
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone (CID 59326780) is 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is YLYRNAJXHNFGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-17(30)28-13-15-29(16-14-28)21-6-4-12-25-23(21)31-19-10-8-18(9-11-19)26-24-27-20-5-2-3-7-22(20)32-24/h2-12H,13-16H2,1H3,(H,26,27).
What are the key properties of 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 445.55 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59326780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).