N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide

C29H26FN3O3S — CID 25188962

IUPACN-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(CCNC(=O)c2cccc3c2OCC3)Cc2ccccc2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C29H26FN3O3S/c1-19-32-25(27(37-19)22-10-12-23(30)13-11-22)29(35)33(18-20-6-3-2-4-7-20)16-15-31-28(34)24-9-5-8-21-14-17-36-26(21)24/h2-13H,14-18H2,1H3,(H,31,34)
InChIKeyJQGMAXJWXAJBLK-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.26
Rot. Bonds8

About N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide

N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 25188962) has the molecular formula C29H26FN3O3S and a molecular weight of 515.61 g/mol. Its IUPAC name is N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID25188962
Molecular FormulaC29H26FN3O3S
Molecular Weight515.61 g/mol
Exact Mass515.17
IUPAC NameN-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(CCNC(=O)c2cccc3c2OCC3)Cc2ccccc2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C29H26FN3O3S/c1-19-32-25(27(37-19)22-10-12-23(30)13-11-22)29(35)33(18-20-6-3-2-4-7-20)16-15-31-28(34)24-9-5-8-21-14-17-36-26(21)24/h2-13H,14-18H2,1H3,(H,31,34)
InChIKeyJQGMAXJWXAJBLK-UHFFFAOYSA-N
XLogP5.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide (CID 25188962) is N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N(CCNC(=O)c2cccc3c2OCC3)Cc2ccccc2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is JQGMAXJWXAJBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3S/c1-19-32-25(27(37-19)22-10-12-23(30)13-11-22)29(35)33(18-20-6-3-2-4-7-20)16-15-31-28(34)24-9-5-8-21-14-17-36-26(21)24/h2-13H,14-18H2,1H3,(H,31,34).
What are the key properties of N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide?
N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(2,3-dihydro-1-benzofuran-7-carbonylamino)ethyl]-5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25188962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).