N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

C17H19N3O3S — CID 70737562

IUPACN-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc2c(C)c(C(=O)NCCCc3csc(N)n3)oc2c1
InChIInChI=1S/C17H19N3O3S/c1-10-13-6-5-12(22-2)8-14(13)23-15(10)16(21)19-7-3-4-11-9-24-17(18)20-11/h5-6,8-9H,3-4,7H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyHCYJXGRLZQVTIW-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.15
Rot. Bonds6

About N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 70737562) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
PubChem CID70737562
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc2c(C)c(C(=O)NCCCc3csc(N)n3)oc2c1
InChIInChI=1S/C17H19N3O3S/c1-10-13-6-5-12(22-2)8-14(13)23-15(10)16(21)19-7-3-4-11-9-24-17(18)20-11/h5-6,8-9H,3-4,7H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyHCYJXGRLZQVTIW-UHFFFAOYSA-N
XLogP3.15
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide (CID 70737562) is N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide is COc1ccc2c(C)c(C(=O)NCCCc3csc(N)n3)oc2c1.
What is the InChIKey of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is HCYJXGRLZQVTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-13-6-5-12(22-2)8-14(13)23-15(10)16(21)19-7-3-4-11-9-24-17(18)20-11/h5-6,8-9H,3-4,7H2,1-2H3,(H2,18,20)(H,19,21).
What are the key properties of N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide?
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70737562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).