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

C26H29F2N5O2S — CID 11584353

IUPAC[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C26H29F2N5O2S/c27-17-12-16(13-18(28)14-17)23(35)24-25(29)31-26(36-24)30-19-3-5-20(6-4-19)32-10-7-21(8-11-32)33-9-1-2-22(34)15-33/h3-6,12-14,21-22,34H,1-2,7-11,15,29H2,(H,30,31)
InChIKeyPLBSHXQKJBATNT-UHFFFAOYSA-N
MW513.61 g/mol
LogP4.40
Rot. Bonds6

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

[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone (PubChem CID 11584353) has the molecular formula C26H29F2N5O2S and a molecular weight of 513.61 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
PubChem CID11584353
Molecular FormulaC26H29F2N5O2S
Molecular Weight513.61 g/mol
Exact Mass513.20
IUPAC Name[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C26H29F2N5O2S/c27-17-12-16(13-18(28)14-17)23(35)24-25(29)31-26(36-24)30-19-3-5-20(6-4-19)32-10-7-21(8-11-32)33-9-1-2-22(34)15-33/h3-6,12-14,21-22,34H,1-2,7-11,15,29H2,(H,30,31)
InChIKeyPLBSHXQKJBATNT-UHFFFAOYSA-N
XLogP4.40
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-(3,5-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone (CID 11584353) is [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)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]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone?
The InChIKey is PLBSHXQKJBATNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2S/c27-17-12-16(13-18(28)14-17)23(35)24-25(29)31-26(36-24)30-19-3-5-20(6-4-19)32-10-7-21(8-11-32)33-9-1-2-22(34)15-33/h3-6,12-14,21-22,34H,1-2,7-11,15,29H2,(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]-(3,5-difluorophenyl)methanone?
[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 513.61 g/mol, XLogP of 4.40, 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]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 11584353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).