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

C24H26FN5O3S — CID 143666074

IUPACN-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCCNCC3)cs1)C2
InChIInChI=1S/C24H26FN5O3S/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/h3-6,11-12,14,23,26,32H,2,7-10,13H2,1H3,(H,27,31)
InChIKeyCXIXXLFVQWTVBJ-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.35
Rot. Bonds5

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

N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 143666074) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID143666074
Molecular FormulaC24H26FN5O3S
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC NameN-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCCNCC3)cs1)C2
InChIInChI=1S/C24H26FN5O3S/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/h3-6,11-12,14,23,26,32H,2,7-10,13H2,1H3,(H,27,31)
InChIKeyCXIXXLFVQWTVBJ-UHFFFAOYSA-N
XLogP3.35
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide (CID 143666074) is N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-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-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-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-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is CXIXXLFVQWTVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3S/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/h3-6,11-12,14,23,26,32H,2,7-10,13H2,1H3,(H,27,31).
What are the key properties of N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide?
N-[2-(1,4-diazepan-1-yl)-5-fluorophenyl]-2-(1-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 3.35, 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-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143666074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).