N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

C24H24FN5O3S — CID 24954093

IUPACN-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCCNCC3)cs1)C2
InChIInChI=1S/C24H24FN5O3S/c1-33-17-5-3-15-13-30(23(32)18(15)12-17)24-28-20(14-34-24)22(31)27-19-11-16(25)4-6-21(19)29-9-2-7-26-8-10-29/h3-6,11-12,14,26H,2,7-10,13H2,1H3,(H,27,31)
InChIKeyXFHKQGAVOGYWGT-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.50
Rot. Bonds5

About N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 24954093) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID24954093
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC NameN-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCCNCC3)cs1)C2
InChIInChI=1S/C24H24FN5O3S/c1-33-17-5-3-15-13-30(23(32)18(15)12-17)24-28-20(14-34-24)22(31)27-19-11-16(25)4-6-21(19)29-9-2-7-26-8-10-29/h3-6,11-12,14,26H,2,7-10,13H2,1H3,(H,27,31)
InChIKeyXFHKQGAVOGYWGT-UHFFFAOYSA-N
XLogP3.50
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (CID 24954093) is N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCCNCC3)cs1)C2.
What is the InChIKey of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is XFHKQGAVOGYWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-33-17-5-3-15-13-30(23(32)18(15)12-17)24-28-20(14-34-24)22(31)27-19-11-16(25)4-6-21(19)29-9-2-7-26-8-10-29/h3-6,11-12,14,26H,2,7-10,13H2,1H3,(H,27,31).
What are the key properties of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24954093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).