N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide

C24H24FN5O3S — CID 91172631

IUPACN-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4N4CCCNCC4)cs3)c(O)c2c1
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/h3-6,11-14,26,32H,2,7-10H2,1H3,(H,27,31)
InChIKeyPCEQZHHSIBIILY-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.99
Rot. Bonds5

About N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide

N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 91172631) 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-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID91172631
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC NameN-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4N4CCCNCC4)cs3)c(O)c2c1
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/h3-6,11-14,26,32H,2,7-10H2,1H3,(H,27,31)
InChIKeyPCEQZHHSIBIILY-UHFFFAOYSA-N
XLogP3.99
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24953752
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
Tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]azepane-1-carboxylate
CID 90817042
4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-2-carboxamide
CID 90821697
N-(3-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 90919665
Tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 91069030
N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 91207600
Tert-butyl 4-[4-fluoro-2-[[2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 91219788
2-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 91272049
Tert-butyl 4-[3-[[4-(7-fluoro-1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 91298866
(5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-3-(2-trimethylsilylethoxymethyl)imidazolidine-2,4-dione
CID 91321233
(5R)-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91453190

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide (CID 91172631) is N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide is COc1ccc2cn(-c3nc(C(=O)Nc4cc(F)ccc4N4CCCNCC4)cs3)c(O)c2c1.
What is the InChIKey of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is PCEQZHHSIBIILY-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/h3-6,11-14,26,32H,2,7-10H2,1H3,(H,27,31).
What are the key properties of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide?
N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxyisoindol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91172631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).