[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C22H23F2N5OS — CID 54108717

IUPAC[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESC[C@@H]1CN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)CCN1C
InChIInChI=1S/C22H23F2N5OS/c1-13-12-29(11-10-28(13)2)15-8-6-14(7-9-15)26-22-27-21(25)20(31-22)19(30)18-16(23)4-3-5-17(18)24/h3-9,13H,10-12,25H2,1-2H3,(H,26,27)/t13-/m1/s1
InChIKeyNFONZSKSXJKFSV-CYBMUJFWSA-N
MW443.52 g/mol
LogP4.12
Rot. Bonds5

About [4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 54108717) has the molecular formula C22H23F2N5OS and a molecular weight of 443.52 g/mol. Its IUPAC name is [4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
PubChem CID54108717
Molecular FormulaC22H23F2N5OS
Molecular Weight443.52 g/mol
Exact Mass443.16
IUPAC Name[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESC[C@@H]1CN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)CCN1C
InChIInChI=1S/C22H23F2N5OS/c1-13-12-29(11-10-28(13)2)15-8-6-14(7-9-15)26-22-27-21(25)20(31-22)19(30)18-16(23)4-3-5-17(18)24/h3-9,13H,10-12,25H2,1-2H3,(H,26,27)/t13-/m1/s1
InChIKeyNFONZSKSXJKFSV-CYBMUJFWSA-N
XLogP4.12
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 10183809
[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10226308
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide
CID 21307236
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 10140140
1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521914
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 10001591
N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide
CID 10300559
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 10116986
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 21307277
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[1-(azetidin-3-yl)ethyl]benzamide
CID 22731045
[4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
CID 10275076
[4-amino-2-(4-morpholin-4-ylanilino)-1,3-thiazol-5-yl]-(2-bromo-6-methylphenyl)methanone
CID 18521816

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 54108717) is [4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is C[C@@H]1CN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)CCN1C.
What is the InChIKey of [4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is NFONZSKSXJKFSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F2N5OS/c1-13-12-29(11-10-28(13)2)15-8-6-14(7-9-15)26-22-27-21(25)20(31-22)19(30)18-16(23)4-3-5-17(18)24/h3-9,13H,10-12,25H2,1-2H3,(H,26,27)/t13-/m1/s1.
What are the key properties of [4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 443.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 54108717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).