[3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone

C26H22N6OS — CID 101412826

IUPAC[3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nc2ccccc2nc1Nc1ccc2ncsc2c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H22N6OS/c33-26(32-14-12-31(13-15-32)19-6-2-1-3-7-19)24-25(30-21-9-5-4-8-20(21)29-24)28-18-10-11-22-23(16-18)34-17-27-22/h1-11,16-17H,12-15H2,(H,28,30)
InChIKeyDIFYHVOOLFJEEP-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.95
Rot. Bonds4

About [3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone

[3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 101412826) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID101412826
Molecular FormulaC26H22N6OS
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC Name[3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nc2ccccc2nc1Nc1ccc2ncsc2c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H22N6OS/c33-26(32-14-12-31(13-15-32)19-6-2-1-3-7-19)24-25(30-21-9-5-4-8-20(21)29-24)28-18-10-11-22-23(16-18)34-17-27-22/h1-11,16-17H,12-15H2,(H,28,30)
InChIKeyDIFYHVOOLFJEEP-UHFFFAOYSA-N
XLogP4.95
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
(2-methylquinazolin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110702833
3-(4-piperidin-1-ylanilino)quinoxaline-2-carboxamide
CID 11772395
[4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 20828239
2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107806763
[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109372642
(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one
CID 95579019
1-methyl-3-(4-phenylpiperazine-1-carbonyl)quinoxalin-2-one
CID 46365024
(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
CID 9337184
(5-phenyl-1,3-oxazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110689240
(2,3-dimethylquinoxalin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 9032564
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 101412826) is [3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1nc2ccccc2nc1Nc1ccc2ncsc2c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is DIFYHVOOLFJEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS/c33-26(32-14-12-31(13-15-32)19-6-2-1-3-7-19)24-25(30-21-9-5-4-8-20(21)29-24)28-18-10-11-22-23(16-18)34-17-27-22/h1-11,16-17H,12-15H2,(H,28,30).
What are the key properties of [3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 466.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-6-ylamino)quinoxalin-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 101412826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).