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

C23H25F2N5OS — CID 11568764

IUPAC[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
SMILESCN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(F)c(F)c4)s3)cc2)CC1
InChIInChI=1S/C23H25F2N5OS/c1-29(2)16-9-11-30(12-10-16)17-6-4-15(5-7-17)27-23-28-22(26)21(32-23)20(31)14-3-8-18(24)19(25)13-14/h3-8,13,16H,9-12,26H2,1-2H3,(H,27,28)
InChIKeyBEXCRGDBLFJJFF-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.51
Rot. Bonds6

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

[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone (PubChem CID 11568764) has the molecular formula C23H25F2N5OS and a molecular weight of 457.55 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
PubChem CID11568764
Molecular FormulaC23H25F2N5OS
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
SMILESCN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(F)c(F)c4)s3)cc2)CC1
InChIInChI=1S/C23H25F2N5OS/c1-29(2)16-9-11-30(12-10-16)17-6-4-15(5-7-17)27-23-28-22(26)21(32-23)20(31)14-3-8-18(24)19(25)13-14/h3-8,13,16H,9-12,26H2,1-2H3,(H,27,28)
InChIKeyBEXCRGDBLFJJFF-UHFFFAOYSA-N
XLogP4.51
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.51
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-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone (CID 11568764) is [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone is CN(C)C1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(F)c(F)c4)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is BEXCRGDBLFJJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5OS/c1-29(2)16-9-11-30(12-10-16)17-6-4-15(5-7-17)27-23-28-22(26)21(32-23)20(31)14-3-8-18(24)19(25)13-14/h3-8,13,16H,9-12,26H2,1-2H3,(H,27,28).
What are the key properties of [4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone?
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 457.55 g/mol, XLogP of 4.51, 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-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 11568764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).