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

C27H32FN5O3S — CID 11720627

IUPAC[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC(O)C5)CC4)cc3)nc2N)cc1F
InChIInChI=1S/C27H32FN5O3S/c1-36-23-9-4-17(15-22(23)28)24(35)25-26(29)31-27(37-25)30-18-5-7-19(8-6-18)32-13-10-20(11-14-32)33-12-2-3-21(34)16-33/h4-9,15,20-21,34H,2-3,10-14,16,29H2,1H3,(H,30,31)
InChIKeyALTDYPPSTWKDIZ-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.27
Rot. Bonds7

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

[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 11720627) has the molecular formula C27H32FN5O3S and a molecular weight of 525.65 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID11720627
Molecular FormulaC27H32FN5O3S
Molecular Weight525.65 g/mol
Exact Mass525.22
IUPAC Name[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC(O)C5)CC4)cc3)nc2N)cc1F
InChIInChI=1S/C27H32FN5O3S/c1-36-23-9-4-17(15-22(23)28)24(35)25-26(29)31-27(37-25)30-18-5-7-19(8-6-18)32-13-10-20(11-14-32)33-12-2-3-21(34)16-33/h4-9,15,20-21,34H,2-3,10-14,16,29H2,1H3,(H,30,31)
InChIKeyALTDYPPSTWKDIZ-UHFFFAOYSA-N
XLogP4.27
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 11720627) is [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)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]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC(O)C5)CC4)cc3)nc2N)cc1F.
What is the InChIKey of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is ALTDYPPSTWKDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3S/c1-36-23-9-4-17(15-22(23)28)24(35)25-26(29)31-27(37-25)30-18-5-7-19(8-6-18)32-13-10-20(11-14-32)33-12-2-3-21(34)16-33/h4-9,15,20-21,34H,2-3,10-14,16,29H2,1H3,(H,30,31).
What are the key properties of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 525.65 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 11720627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).