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

C26H29F2N5O2S — CID 11548030

IUPAC[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)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)31-26(36-24)30-17-4-6-18(7-5-17)32-12-9-19(10-13-32)33-11-1-2-20(34)15-33/h3-8,14,19-20,34H,1-2,9-13,15,29H2,(H,30,31)
InChIKeyZESXTGGUEWKERA-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]-(3,4-difluorophenyl)methanone

[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone (PubChem CID 11548030) 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]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
PubChem CID11548030
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]-(3,4-difluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)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)31-26(36-24)30-17-4-6-18(7-5-17)32-12-9-19(10-13-32)33-11-1-2-20(34)15-33/h3-8,14,19-20,34H,1-2,9-13,15,29H2,(H,30,31)
InChIKeyZESXTGGUEWKERA-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'}

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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]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone (CID 11548030) is [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-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]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCC(N4CCCC(O)C4)CC3)cc2)sc1C(=O)c1ccc(F)c(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]-(3,4-difluorophenyl)methanone?
The InChIKey is ZESXTGGUEWKERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2S/c27-21-8-3-16(14-22(21)28)23(35)24-25(29)31-26(36-24)30-17-4-6-18(7-5-17)32-12-9-19(10-13-32)33-11-1-2-20(34)15-33/h3-8,14,19-20,34H,1-2,9-13,15,29H2,(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]-(3,4-difluorophenyl)methanone?
[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-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]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 11548030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).