N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

C20H20N6O4S — CID 163380550

IUPACN-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncc(COc2ccc3oc(C)c(C(=O)NC(Cn4cncn4)C(N)=O)c3c2)s1
InChIInChI=1S/C20H20N6O4S/c1-11-18(20(28)25-16(19(21)27)7-26-10-22-9-24-26)15-5-13(3-4-17(15)30-11)29-8-14-6-23-12(2)31-14/h3-6,9-10,16H,7-8H2,1-2H3,(H2,21,27)(H,25,28)
InChIKeyZVZFXPXMDMOCEV-UHFFFAOYSA-N
MW440.49 g/mol
LogP1.96
Rot. Bonds8

About N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (PubChem CID 163380550) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
PubChem CID163380550
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC NameN-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
SMILESCc1ncc(COc2ccc3oc(C)c(C(=O)NC(Cn4cncn4)C(N)=O)c3c2)s1
InChIInChI=1S/C20H20N6O4S/c1-11-18(20(28)25-16(19(21)27)7-26-10-22-9-24-26)15-5-13(3-4-17(15)30-11)29-8-14-6-23-12(2)31-14/h3-6,9-10,16H,7-8H2,1-2H3,(H2,21,27)(H,25,28)
InChIKeyZVZFXPXMDMOCEV-UHFFFAOYSA-N
XLogP1.96
TPSA138.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide (CID 163380550) is N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is Cc1ncc(COc2ccc3oc(C)c(C(=O)NC(Cn4cncn4)C(N)=O)c3c2)s1.
What is the InChIKey of N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is ZVZFXPXMDMOCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-11-18(20(28)25-16(19(21)27)7-26-10-22-9-24-26)15-5-13(3-4-17(15)30-11)29-8-14-6-23-12(2)31-14/h3-6,9-10,16H,7-8H2,1-2H3,(H2,21,27)(H,25,28).
What are the key properties of N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide?
N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 440.49 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-1-oxo-3-(1,2,4-triazol-1-yl)propan-2-yl]-2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).