1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C23H23N5O4S — CID 10183365

IUPAC1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCO5)s3)cc2)CC1
InChIInChI=1S/C23H23N5O4S/c1-14(29)27-8-10-28(11-9-27)17-5-3-16(4-6-17)25-23-26-22(24)21(33-23)20(30)15-2-7-18-19(12-15)32-13-31-18/h2-7,12H,8-11,13,24H2,1H3,(H,25,26)
InChIKeySCVQRWPPYSXNEV-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.10
Rot. Bonds5

About 1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 10183365) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID10183365
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCO5)s3)cc2)CC1
InChIInChI=1S/C23H23N5O4S/c1-14(29)27-8-10-28(11-9-27)17-5-3-16(4-6-17)25-23-26-22(24)21(33-23)20(30)15-2-7-18-19(12-15)32-13-31-18/h2-7,12H,8-11,13,24H2,1H3,(H,25,26)
InChIKeySCVQRWPPYSXNEV-UHFFFAOYSA-N
XLogP3.10
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10296815
[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10206739
[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;methane
CID 142153960
[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 11613326
1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521904
1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521914
[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane
CID 143125209
[4-amino-2-[4-[2-(propan-2-ylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 22641046
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-dichlorophenyl)methanone
CID 11691671
[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane
CID 142154082
1,3-benzodioxol-5-yl-[2-(4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 11964460
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
CID 11641106

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 10183365) is 1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCO5)s3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is SCVQRWPPYSXNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-14(29)27-8-10-28(11-9-27)17-5-3-16(4-6-17)25-23-26-22(24)21(33-23)20(30)15-2-7-18-19(12-15)32-13-31-18/h2-7,12H,8-11,13,24H2,1H3,(H,25,26).
What are the key properties of 1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 465.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10183365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).