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

C26H31FN5O2S+ — CID 87841368

IUPAC[4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc([N+]3(C4CCNCC4)CCCC(O)C3)cc2)sc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H30FN5O2S/c27-18-5-3-17(4-6-18)23(34)24-25(28)31-26(35-24)30-19-7-9-20(10-8-19)32(15-1-2-22(33)16-32)21-11-13-29-14-12-21/h3-10,21-22,29,33H,1-2,11-16H2,(H2-,28,30,31,34)/p+1
InChIKeyZBUDRJIGSUJZTR-UHFFFAOYSA-O
MW496.63 g/mol
LogP4.05
Rot. Bonds6

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

[4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone (PubChem CID 87841368) has the molecular formula C26H31FN5O2S+ and a molecular weight of 496.63 g/mol. Its IUPAC name is [4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
PubChem CID87841368
Molecular FormulaC26H31FN5O2S+
Molecular Weight496.63 g/mol
Exact Mass496.22
IUPAC Name[4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc([N+]3(C4CCNCC4)CCCC(O)C3)cc2)sc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H30FN5O2S/c27-18-5-3-17(4-6-18)23(34)24-25(28)31-26(35-24)30-19-7-9-20(10-8-19)32(15-1-2-22(33)16-32)21-11-13-29-14-12-21/h3-10,21-22,29,33H,1-2,11-16H2,(H2-,28,30,31,34)/p+1
InChIKeyZBUDRJIGSUJZTR-UHFFFAOYSA-O
XLogP4.05
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone (CID 87841368) is [4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone is Nc1nc(Nc2ccc([N+]3(C4CCNCC4)CCCC(O)C3)cc2)sc1C(=O)c1ccc(F)cc1.
What is the InChIKey of [4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is ZBUDRJIGSUJZTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30FN5O2S/c27-18-5-3-17(4-6-18)23(34)24-25(28)31-26(35-24)30-19-7-9-20(10-8-19)32(15-1-2-22(33)16-32)21-11-13-29-14-12-21/h3-10,21-22,29,33H,1-2,11-16H2,(H2-,28,30,31,34)/p+1.
What are the key properties of [4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone?
[4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 496.63 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 87841368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).