[4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

C22H24FN5O2S — CID 10275076

IUPAC[4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCN(CCO)CC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C22H24FN5O2S/c23-16-3-1-2-15(14-16)19(30)20-21(24)26-22(31-20)25-17-4-6-18(7-5-17)28-10-8-27(9-11-28)12-13-29/h1-7,14,29H,8-13,24H2,(H,25,26)
InChIKeyRHJSWMCEBJDQBC-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.95
Rot. Bonds7

About [4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

[4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 10275076) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID10275076
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name[4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCN(CCO)CC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C22H24FN5O2S/c23-16-3-1-2-15(14-16)19(30)20-21(24)26-22(31-20)25-17-4-6-18(7-5-17)28-10-8-27(9-11-28)12-13-29/h1-7,14,29H,8-13,24H2,(H,25,26)
InChIKeyRHJSWMCEBJDQBC-UHFFFAOYSA-N
XLogP2.95
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane
CID 142154047
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
CID 11641106
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane
CID 142154080
[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone
CID 11503889
[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
CID 10159965
[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-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone
CID 142153994
[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 54108717
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 10140140
[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 10116068
[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane
CID 142153946
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone
CID 10255353

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 10275076) is [4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCN(CCO)CC3)cc2)sc1C(=O)c1cccc(F)c1.
What is the InChIKey of [4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is RHJSWMCEBJDQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c23-16-3-1-2-15(14-16)19(30)20-21(24)26-22(31-20)25-17-4-6-18(7-5-17)28-10-8-27(9-11-28)12-13-29/h1-7,14,29H,8-13,24H2,(H,25,26).
What are the key properties of [4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 441.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 10275076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).