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

C27H33FN5O3S+ — CID 87843597

IUPAC[4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3ccc([N@+]4(C5CCNCC5)CCCC(O)C4)cc3)nc2N)cc1F
InChIInChI=1S/C27H32FN5O3S/c1-36-23-9-4-17(15-22(23)28)24(35)25-26(29)32-27(37-25)31-18-5-7-19(8-6-18)33(14-2-3-21(34)16-33)20-10-12-30-13-11-20/h4-9,15,20-21,30,34H,2-3,10-14,16H2,1H3,(H2-,29,31,32,35)/p+1/t21?,33-/m0/s1
InChIKeyAVZVTQJEIQPHLV-HZRIBRAASA-O
MW526.66 g/mol
LogP4.06
Rot. Bonds7

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

[4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 87843597) has the molecular formula C27H33FN5O3S+ and a molecular weight of 526.66 g/mol. Its IUPAC name is [4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID87843597
Molecular FormulaC27H33FN5O3S+
Molecular Weight526.66 g/mol
Exact Mass526.23
IUPAC Name[4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3ccc([N@+]4(C5CCNCC5)CCCC(O)C4)cc3)nc2N)cc1F
InChIInChI=1S/C27H32FN5O3S/c1-36-23-9-4-17(15-22(23)28)24(35)25-26(29)32-27(37-25)31-18-5-7-19(8-6-18)33(14-2-3-21(34)16-33)20-10-12-30-13-11-20/h4-9,15,20-21,30,34H,2-3,10-14,16H2,1H3,(H2-,29,31,32,35)/p+1/t21?,33-/m0/s1
InChIKeyAVZVTQJEIQPHLV-HZRIBRAASA-O
XLogP4.06
TPSA109.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 10116068
[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 22641066
tert-butyl N-[3-[4-[[4-amino-5-(3-fluoro-4-methoxybenzoyl)-1,3-thiazol-2-yl]amino]phenoxy]propyl]carbamate
CID 23525779
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane
CID 142154080
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10365280
[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone
CID 46285794
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10003378
[4-amino-2-(4-piperidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
CID 10432380
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
CID 11641106
[4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 87952780
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-dichlorophenyl)methanone
CID 11691671
4-[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid
CID 11511961

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 87843597) is [4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)c2sc(Nc3ccc([N@+]4(C5CCNCC5)CCCC(O)C4)cc3)nc2N)cc1F.
What is the InChIKey of [4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is AVZVTQJEIQPHLV-HZRIBRAASA-O. The full InChI is InChI=1S/C27H32FN5O3S/c1-36-23-9-4-17(15-22(23)28)24(35)25-26(29)32-27(37-25)31-18-5-7-19(8-6-18)33(14-2-3-21(34)16-33)20-10-12-30-13-11-20/h4-9,15,20-21,30,34H,2-3,10-14,16H2,1H3,(H2-,29,31,32,35)/p+1/t21?,33-/m0/s1.
What are the key properties of [4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 526.66 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[(1R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 87843597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).