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

C26H30FN5O2S — CID 11591343

IUPAC[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H30FN5O2S/c27-18-5-3-17(4-6-18)23(34)24-25(28)30-26(35-24)29-19-7-9-20(10-8-19)31-14-11-21(12-15-31)32-13-1-2-22(33)16-32/h3-10,21-22,33H,1-2,11-16,28H2,(H,29,30)
InChIKeyDNLLJJHKMTZAKO-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.26
Rot. Bonds6

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

[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone (PubChem CID 11591343) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
PubChem CID11591343
Molecular FormulaC26H30FN5O2S
Molecular Weight495.62 g/mol
Exact Mass495.21
IUPAC Name[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H30FN5O2S/c27-18-5-3-17(4-6-18)23(34)24-25(28)30-26(35-24)29-19-7-9-20(10-8-19)31-14-11-21(12-15-31)32-13-1-2-22(33)16-32/h3-10,21-22,33H,1-2,11-16,28H2,(H,29,30)
InChIKeyDNLLJJHKMTZAKO-UHFFFAOYSA-N
XLogP4.26
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.26
H-Bond Donors ≤ 53
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-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone (CID 11591343) is [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1ccc(F)cc1.
What is the InChIKey of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is DNLLJJHKMTZAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c27-18-5-3-17(4-6-18)23(34)24-25(28)30-26(35-24)29-19-7-9-20(10-8-19)31-14-11-21(12-15-31)32-13-1-2-22(33)16-32/h3-10,21-22,33H,1-2,11-16,28H2,(H,29,30).
What are the key properties of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 495.62 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 11591343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).