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

C25H28FN5O2S — CID 11605430

IUPAC[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C25H28FN5O2S/c26-18-3-1-2-17(16-18)22(32)23-24(27)29-25(34-23)28-19-4-6-20(7-5-19)30-10-8-21(9-11-30)31-12-14-33-15-13-31/h1-7,16,21H,8-15,27H2,(H,28,29)
InChIKeyGGQPFRCSKOPKFC-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.14
Rot. Bonds6

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

[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 11605430) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID11605430
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C25H28FN5O2S/c26-18-3-1-2-17(16-18)22(32)23-24(27)29-25(34-23)28-19-4-6-20(7-5-19)30-10-8-21(9-11-30)31-12-14-33-15-13-31/h1-7,16,21H,8-15,27H2,(H,28,29)
InChIKeyGGQPFRCSKOPKFC-UHFFFAOYSA-N
XLogP4.14
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 11605430) is [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1cccc(F)c1.
What is the InChIKey of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is GGQPFRCSKOPKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c26-18-3-1-2-17(16-18)22(32)23-24(27)29-25(34-23)28-19-4-6-20(7-5-19)30-10-8-21(9-11-30)31-12-14-33-15-13-31/h1-7,16,21H,8-15,27H2,(H,28,29).
What are the key properties of [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 481.60 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 11605430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).