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

C25H28FN5OS — CID 11525565

IUPAC[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C25H28FN5OS/c26-18-5-3-4-17(16-18)22(32)23-24(27)29-25(33-23)28-19-6-8-20(9-7-19)31-14-10-21(11-15-31)30-12-1-2-13-30/h3-9,16,21H,1-2,10-15,27H2,(H,28,29)
InChIKeyGFGVZUJAKMEYLX-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.90
Rot. Bonds6

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

[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 11525565) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID11525565
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C25H28FN5OS/c26-18-5-3-4-17(16-18)22(32)23-24(27)29-25(33-23)28-19-6-8-20(9-7-19)31-14-10-21(11-15-31)30-12-1-2-13-30/h3-9,16,21H,1-2,10-15,27H2,(H,28,29)
InChIKeyGFGVZUJAKMEYLX-UHFFFAOYSA-N
XLogP4.90
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.90
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-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 11525565) is [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2)sc1C(=O)c1cccc(F)c1.
What is the InChIKey of [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is GFGVZUJAKMEYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5OS/c26-18-5-3-4-17(16-18)22(32)23-24(27)29-25(33-23)28-19-6-8-20(9-7-19)31-14-10-21(11-15-31)30-12-1-2-13-30/h3-9,16,21H,1-2,10-15,27H2,(H,28,29).
What are the key properties of [4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 465.60 g/mol, XLogP of 4.90, 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-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 11525565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).