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

C18H17BrN6OS — CID 134342617

IUPACN-[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
SMILESC=C1CCc2ncccc2N1CC(=O)N(C)c1scc(Br)c1-c1ncn[nH]1
InChIInChI=1S/C18H17BrN6OS/c1-11-5-6-13-14(4-3-7-20-13)25(11)8-15(26)24(2)18-16(12(19)9-27-18)17-21-10-22-23-17/h3-4,7,9-10H,1,5-6,8H2,2H3,(H,21,22,23)
InChIKeyRAGBTWYYDYINQH-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.62
Rot. Bonds4

About 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

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 (PubChem CID 134342617) has the molecular formula C18H17BrN6OS and a molecular weight of 445.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID134342617
Molecular FormulaC18H17BrN6OS
Molecular Weight445.35 g/mol
Exact Mass444.04
IUPAC NameN-[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
SMILESC=C1CCc2ncccc2N1CC(=O)N(C)c1scc(Br)c1-c1ncn[nH]1
InChIInChI=1S/C18H17BrN6OS/c1-11-5-6-13-14(4-3-7-20-13)25(11)8-15(26)24(2)18-16(12(19)9-27-18)17-21-10-22-23-17/h3-4,7,9-10H,1,5-6,8H2,2H3,(H,21,22,23)
InChIKeyRAGBTWYYDYINQH-UHFFFAOYSA-N
XLogP3.62
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCc2ncccc2N1CC(=O)N(C)c1scc(Br)c1-c1ncn[nH]1.
What is the InChIKey of 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?
The InChIKey is RAGBTWYYDYINQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6OS/c1-11-5-6-13-14(4-3-7-20-13)25(11)8-15(26)24(2)18-16(12(19)9-27-18)17-21-10-22-23-17/h3-4,7,9-10H,1,5-6,8H2,2H3,(H,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 445.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 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]-N-methyl-2-(2-methylidene-3,4-dihydro-1,5-naphthyridin-1-yl)acetamide is sourced from PubChem (CID 134342617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).