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

C26H29F2N5OS — CID 11547799

IUPAC[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)sc1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H29F2N5OS/c27-21-9-4-17(16-22(21)28)23(34)24-25(29)31-26(35-24)30-18-5-7-19(8-6-18)33-14-10-20(11-15-33)32-12-2-1-3-13-32/h4-9,16,20H,1-3,10-15,29H2,(H,30,31)
InChIKeyKRRCMKMBYCJRJR-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.43
Rot. Bonds6

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

[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone (PubChem CID 11547799) has the molecular formula C26H29F2N5OS and a molecular weight of 497.62 g/mol. Its IUPAC name is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
PubChem CID11547799
Molecular FormulaC26H29F2N5OS
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)sc1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H29F2N5OS/c27-21-9-4-17(16-22(21)28)23(34)24-25(29)31-26(35-24)30-18-5-7-19(8-6-18)33-14-10-20(11-15-33)32-12-2-1-3-13-32/h4-9,16,20H,1-3,10-15,29H2,(H,30,31)
InChIKeyKRRCMKMBYCJRJR-UHFFFAOYSA-N
XLogP5.43
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone (CID 11547799) is [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone is Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)sc1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is KRRCMKMBYCJRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5OS/c27-21-9-4-17(16-22(21)28)23(34)24-25(29)31-26(35-24)30-18-5-7-19(8-6-18)33-14-10-20(11-15-33)32-12-2-1-3-13-32/h4-9,16,20H,1-3,10-15,29H2,(H,30,31).
What are the key properties of [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone?
[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 497.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 11547799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).