[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone

C22H21F4N5OS — CID 18521917

IUPAC[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4C(F)(F)F)s3)cc2)CC1
InChIInChI=1S/C22H21F4N5OS/c1-30-9-11-31(12-10-30)14-7-5-13(6-8-14)28-21-29-20(27)19(33-21)18(32)17-15(22(24,25)26)3-2-4-16(17)23/h2-8H,9-12,27H2,1H3,(H,28,29)
InChIKeyQVZIQCVGMKXLJK-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.61
Rot. Bonds5

About [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone (PubChem CID 18521917) has the molecular formula C22H21F4N5OS and a molecular weight of 479.50 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone
PubChem CID18521917
Molecular FormulaC22H21F4N5OS
Molecular Weight479.50 g/mol
Exact Mass479.14
IUPAC Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone
SMILESCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4C(F)(F)F)s3)cc2)CC1
InChIInChI=1S/C22H21F4N5OS/c1-30-9-11-31(12-10-30)14-7-5-13(6-8-14)28-21-29-20(27)19(33-21)18(32)17-15(22(24,25)26)3-2-4-16(17)23/h2-8H,9-12,27H2,1H3,(H,28,29)
InChIKeyQVZIQCVGMKXLJK-UHFFFAOYSA-N
XLogP4.61
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.61
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]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone (CID 18521917) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone is CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4C(F)(F)F)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone?
The InChIKey is QVZIQCVGMKXLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5OS/c1-30-9-11-31(12-10-30)14-7-5-13(6-8-14)28-21-29-20(27)19(33-21)18(32)17-15(22(24,25)26)3-2-4-16(17)23/h2-8H,9-12,27H2,1H3,(H,28,29).
What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone?
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone has a molecular weight of 479.50 g/mol, XLogP of 4.61, 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]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 18521917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).