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

C24H28FN5OS — CID 10138998

IUPAC[4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCCC(C)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1
InChIInChI=1S/C24H28FN5OS/c1-3-16(2)29-11-13-30(14-12-29)20-9-7-19(8-10-20)27-24-28-23(26)22(32-24)21(31)17-5-4-6-18(25)15-17/h4-10,15-16H,3,11-14,26H2,1-2H3,(H,27,28)
InChIKeyFDNHCZFLDBPFJC-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.76
Rot. Bonds7

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

[4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 10138998) has the molecular formula C24H28FN5OS and a molecular weight of 453.59 g/mol. Its IUPAC name is [4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID10138998
Molecular FormulaC24H28FN5OS
Molecular Weight453.59 g/mol
Exact Mass453.20
IUPAC Name[4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCCC(C)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1
InChIInChI=1S/C24H28FN5OS/c1-3-16(2)29-11-13-30(14-12-29)20-9-7-19(8-10-20)27-24-28-23(26)22(32-24)21(31)17-5-4-6-18(25)15-17/h4-10,15-16H,3,11-14,26H2,1-2H3,(H,27,28)
InChIKeyFDNHCZFLDBPFJC-UHFFFAOYSA-N
XLogP4.76
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.76
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-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 10138998) is [4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is CCC(C)N1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is FDNHCZFLDBPFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5OS/c1-3-16(2)29-11-13-30(14-12-29)20-9-7-19(8-10-20)27-24-28-23(26)22(32-24)21(31)17-5-4-6-18(25)15-17/h4-10,15-16H,3,11-14,26H2,1-2H3,(H,27,28).
What are the key properties of [4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-(4-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 453.59 g/mol, XLogP of 4.76, 7 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-butan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 10138998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).