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

C26H30FN5OS — CID 11576592

IUPAC[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)sc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H30FN5OS/c27-19-6-4-18(5-7-19)23(33)24-25(28)30-26(34-24)29-20-8-10-21(11-9-20)32-16-12-22(13-17-32)31-14-2-1-3-15-31/h4-11,22H,1-3,12-17,28H2,(H,29,30)
InChIKeyIOLSYZXBOCNUSA-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.29
Rot. Bonds6

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

[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone (PubChem CID 11576592) has the molecular formula C26H30FN5OS and a molecular weight of 479.63 g/mol. Its IUPAC name is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
PubChem CID11576592
Molecular FormulaC26H30FN5OS
Molecular Weight479.63 g/mol
Exact Mass479.22
IUPAC Name[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)sc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H30FN5OS/c27-19-6-4-18(5-7-19)23(33)24-25(28)30-26(34-24)29-20-8-10-21(11-9-20)32-16-12-22(13-17-32)31-14-2-1-3-15-31/h4-11,22H,1-3,12-17,28H2,(H,29,30)
InChIKeyIOLSYZXBOCNUSA-UHFFFAOYSA-N
XLogP5.29
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.29
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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Related Compounds

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CID 18521917
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CID 18521941
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CID 142730834
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CID 16024612
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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone (CID 11576592) is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)sc1C(=O)c1ccc(F)cc1.
What is the InChIKey of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is IOLSYZXBOCNUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5OS/c27-19-6-4-18(5-7-19)23(33)24-25(28)30-26(34-24)29-20-8-10-21(11-9-20)32-16-12-22(13-17-32)31-14-2-1-3-15-31/h4-11,22H,1-3,12-17,28H2,(H,29,30).
What are the key properties of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 479.63 g/mol, XLogP of 5.29, 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-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 11576592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).