N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide

C17H15BrN6OS — CID 70226839

IUPACN-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide
SMILESC=C1CCc2ncccc2N1CC(=O)Nc1scc(Br)c1-c1ncn[nH]1
InChIInChI=1S/C17H15BrN6OS/c1-10-4-5-12-13(3-2-6-19-12)24(10)7-14(25)22-17-15(11(18)8-26-17)16-20-9-21-23-16/h2-3,6,8-9H,1,4-5,7H2,(H,22,25)(H,20,21,23)
InChIKeyVVMGJFXMMVADGZ-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.60
Rot. Bonds4

About N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide

N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide (PubChem CID 70226839) has the molecular formula C17H15BrN6OS and a molecular weight of 431.32 g/mol. Its IUPAC name is N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide
PubChem CID70226839
Molecular FormulaC17H15BrN6OS
Molecular Weight431.32 g/mol
Exact Mass430.02
IUPAC NameN-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide
SMILESC=C1CCc2ncccc2N1CC(=O)Nc1scc(Br)c1-c1ncn[nH]1
InChIInChI=1S/C17H15BrN6OS/c1-10-4-5-12-13(3-2-6-19-12)24(10)7-14(25)22-17-15(11(18)8-26-17)16-20-9-21-23-16/h2-3,6,8-9H,1,4-5,7H2,(H,22,25)(H,20,21,23)
InChIKeyVVMGJFXMMVADGZ-UHFFFAOYSA-N
XLogP3.60
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide
CID 56661803
N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-methyl-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide
CID 134342617
N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 46869882
N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(5-fluoro-2-oxo-1H-quinolin-3-yl)acetamide
CID 90742857
2-(2-oxo-3,4-dihydroquinolin-1-yl)-N-[3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]acetamide
CID 46869743
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 30865580
2-(6-bromo-2-oxo-3,4-dihydroquinolin-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 22576576
N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553310
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 18127599
2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 118960814
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)acetamide
CID 30885056
2-(2,4-dioxoimidazolidin-1-yl)-N-[4-fluoro-3-(1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 136545421

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide?
The IUPAC name of N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide (CID 70226839) is N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide.
What is the SMILES notation for N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide?
The canonical SMILES for N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide is C=C1CCc2ncccc2N1CC(=O)Nc1scc(Br)c1-c1ncn[nH]1.
What is the InChIKey of N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide?
The InChIKey is VVMGJFXMMVADGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6OS/c1-10-4-5-12-13(3-2-6-19-12)24(10)7-14(25)22-17-15(11(18)8-26-17)16-20-9-21-23-16/h2-3,6,8-9H,1,4-5,7H2,(H,22,25)(H,20,21,23).
What are the key properties of N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide?
N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide has a molecular weight of 431.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide is sourced from PubChem (CID 70226839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).