N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide

C22H19N5O3S — CID 112822142

IUPACN-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3nc(-c4ccc5c(c4)CCO5)cs3)c2C)cc1
InChIInChI=1S/C22H19N5O3S/c1-13-20(25-26-27(13)16-4-6-17(29-2)7-5-16)21(28)24-22-23-18(12-31-22)14-3-8-19-15(11-14)9-10-30-19/h3-8,11-12H,9-10H2,1-2H3,(H,23,24,28)
InChIKeyQHBHPHKUNNXZIK-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.90
Rot. Bonds5

About N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 112822142) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID112822142
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC NameN-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3nc(-c4ccc5c(c4)CCO5)cs3)c2C)cc1
InChIInChI=1S/C22H19N5O3S/c1-13-20(25-26-27(13)16-4-6-17(29-2)7-5-16)21(28)24-22-23-18(12-31-22)14-3-8-19-15(11-14)9-10-30-19/h3-8,11-12H,9-10H2,1-2H3,(H,23,24,28)
InChIKeyQHBHPHKUNNXZIK-UHFFFAOYSA-N
XLogP3.90
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 112808676
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46569326
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119699062
ethyl 6-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]carbamoyl]-2-methylpyridine-3-carboxylate
CID 55632896
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 17394900
(2R)-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)propanamide
CID 30094774
N-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 60581837
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 35847681
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-4-methylbenzamide
CID 2127477
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 46680342
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 46680166
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55776175

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 112822142) is N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(-n2nnc(C(=O)Nc3nc(-c4ccc5c(c4)CCO5)cs3)c2C)cc1.
What is the InChIKey of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is QHBHPHKUNNXZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-13-20(25-26-27(13)16-4-6-17(29-2)7-5-16)21(28)24-22-23-18(12-31-22)14-3-8-19-15(11-14)9-10-30-19/h3-8,11-12H,9-10H2,1-2H3,(H,23,24,28).
What are the key properties of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 112822142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).