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

C21H21F2N5OS — CID 10181040

IUPAC[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(F)cc(F)c4)s3)cc2)CC1
InChIInChI=1S/C21H21F2N5OS/c1-27-6-8-28(9-7-27)17-4-2-16(3-5-17)25-21-26-20(24)19(30-21)18(29)13-10-14(22)12-15(23)11-13/h2-5,10-12H,6-9,24H2,1H3,(H,25,26)
InChIKeyLXHSTNBSSSUFFU-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.73
Rot. Bonds5

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

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone (PubChem CID 10181040) has the molecular formula C21H21F2N5OS and a molecular weight of 429.50 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
PubChem CID10181040
Molecular FormulaC21H21F2N5OS
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(F)cc(F)c4)s3)cc2)CC1
InChIInChI=1S/C21H21F2N5OS/c1-27-6-8-28(9-7-27)17-4-2-16(3-5-17)25-21-26-20(24)19(30-21)18(29)13-10-14(22)12-15(23)11-13/h2-5,10-12H,6-9,24H2,1H3,(H,25,26)
InChIKeyLXHSTNBSSSUFFU-UHFFFAOYSA-N
XLogP3.73
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone (CID 10181040) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone is CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(F)cc(F)c4)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone?
The InChIKey is LXHSTNBSSSUFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5OS/c1-27-6-8-28(9-7-27)17-4-2-16(3-5-17)25-21-26-20(24)19(30-21)18(29)13-10-14(22)12-15(23)11-13/h2-5,10-12H,6-9,24H2,1H3,(H,25,26).
What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone?
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 429.50 g/mol, XLogP of 3.73, 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-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 10181040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).