N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide

C22H17N3O3S — CID 8839523

IUPACN-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)c(C)c2c1
InChIInChI=1S/C22H17N3O3S/c1-12-15-9-13(27-2)7-8-19(15)28-20(12)21(26)25-22-24-18(11-29-22)16-10-23-17-6-4-3-5-14(16)17/h3-11,23H,1-2H3,(H,24,25,26)
InChIKeyUAMCJBIABFDYCY-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.61
Rot. Bonds4

About N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide

N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 8839523) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
PubChem CID8839523
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)c(C)c2c1
InChIInChI=1S/C22H17N3O3S/c1-12-15-9-13(27-2)7-8-19(15)28-20(12)21(26)25-22-24-18(11-29-22)16-10-23-17-6-4-3-5-14(16)17/h3-11,23H,1-2H3,(H,24,25,26)
InChIKeyUAMCJBIABFDYCY-UHFFFAOYSA-N
XLogP5.61
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide (CID 8839523) is N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)c(C)c2c1.
What is the InChIKey of N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is UAMCJBIABFDYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-12-15-9-13(27-2)7-8-19(15)28-20(12)21(26)25-22-24-18(11-29-22)16-10-23-17-6-4-3-5-14(16)17/h3-11,23H,1-2H3,(H,24,25,26).
What are the key properties of N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 8839523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).