[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone

C23H24F3N5OS — CID 10299196

IUPAC[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCC(C)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(F)c(F)c(F)c4)s3)cc2)CC1
InChIInChI=1S/C23H24F3N5OS/c1-13(2)30-7-9-31(10-8-30)16-5-3-15(4-6-16)28-23-29-22(27)21(33-23)20(32)14-11-17(24)19(26)18(25)12-14/h3-6,11-13H,7-10,27H2,1-2H3,(H,28,29)
InChIKeyDDKTUMPYBGZNOR-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.65
Rot. Bonds6

About [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone

[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 10299196) has the molecular formula C23H24F3N5OS and a molecular weight of 475.54 g/mol. Its IUPAC name is [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID10299196
Molecular FormulaC23H24F3N5OS
Molecular Weight475.54 g/mol
Exact Mass475.17
IUPAC Name[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
SMILESCC(C)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(F)c(F)c(F)c4)s3)cc2)CC1
InChIInChI=1S/C23H24F3N5OS/c1-13(2)30-7-9-31(10-8-30)16-5-3-15(4-6-16)28-23-29-22(27)21(33-23)20(32)14-11-17(24)19(26)18(25)12-14/h3-6,11-13H,7-10,27H2,1-2H3,(H,28,29)
InChIKeyDDKTUMPYBGZNOR-UHFFFAOYSA-N
XLogP4.65
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone (CID 10299196) is [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone is CC(C)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(F)c(F)c(F)c4)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is DDKTUMPYBGZNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5OS/c1-13(2)30-7-9-31(10-8-30)16-5-3-15(4-6-16)28-23-29-22(27)21(33-23)20(32)14-11-17(24)19(26)18(25)12-14/h3-6,11-13H,7-10,27H2,1-2H3,(H,28,29).
What are the key properties of [4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone?
[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 475.54 g/mol, XLogP of 4.65, 6 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-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 10299196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).