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

C26H30F2N5O2S+ — CID 87841738

IUPAC[4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
SMILESNc1nc(Nc2ccc([N+]3(C4CCNCC4)CCCC(O)C3)cc2)sc1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H29F2N5O2S/c27-21-8-3-16(14-22(21)28)23(35)24-25(29)32-26(36-24)31-17-4-6-18(7-5-17)33(13-1-2-20(34)15-33)19-9-11-30-12-10-19/h3-8,14,19-20,30,34H,1-2,9-13,15H2,(H2-,29,31,32,35)/p+1
InChIKeyXQNWEQGLVMSUGZ-UHFFFAOYSA-O
MW514.62 g/mol
LogP4.19
Rot. Bonds6

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

[4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone (PubChem CID 87841738) has the molecular formula C26H30F2N5O2S+ and a molecular weight of 514.62 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]-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone
PubChem CID87841738
Molecular FormulaC26H30F2N5O2S+
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC Name[4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
SMILESNc1nc(Nc2ccc([N+]3(C4CCNCC4)CCCC(O)C3)cc2)sc1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H29F2N5O2S/c27-21-8-3-16(14-22(21)28)23(35)24-25(29)32-26(36-24)31-17-4-6-18(7-5-17)33(13-1-2-20(34)15-33)19-9-11-30-12-10-19/h3-8,14,19-20,30,34H,1-2,9-13,15H2,(H2-,29,31,32,35)/p+1
InChIKeyXQNWEQGLVMSUGZ-UHFFFAOYSA-O
XLogP4.19
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.19
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]-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone (CID 87841738) is [4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)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]-(3,4-difluorophenyl)methanone is Nc1nc(Nc2ccc([N+]3(C4CCNCC4)CCCC(O)C3)cc2)sc1C(=O)c1ccc(F)c(F)c1.
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]-(3,4-difluorophenyl)methanone?
The InChIKey is XQNWEQGLVMSUGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29F2N5O2S/c27-21-8-3-16(14-22(21)28)23(35)24-25(29)32-26(36-24)31-17-4-6-18(7-5-17)33(13-1-2-20(34)15-33)19-9-11-30-12-10-19/h3-8,14,19-20,30,34H,1-2,9-13,15H2,(H2-,29,31,32,35)/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]-(3,4-difluorophenyl)methanone?
[4-amino-2-[4-(3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 514.62 g/mol, XLogP of 4.19, 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]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 87841738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).