N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide

C27H25N7O2S — CID 146282427

IUPACN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
SMILESCCOc1ccc(-c2nnc(C3CC(NC(=O)c4ccnc5cccnc45)C3)n2-c2ccc(C)s2)nc1
InChIInChI=1S/C27H25N7O2S/c1-3-36-19-7-8-22(30-15-19)26-33-32-25(34(26)23-9-6-16(2)37-23)17-13-18(14-17)31-27(35)20-10-12-28-21-5-4-11-29-24(20)21/h4-12,15,17-18H,3,13-14H2,1-2H3,(H,31,35)
InChIKeyLHGRLUMLHIHNBB-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.72
Rot. Bonds7

About N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide (PubChem CID 146282427) has the molecular formula C27H25N7O2S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
PubChem CID146282427
Molecular FormulaC27H25N7O2S
Molecular Weight511.61 g/mol
Exact Mass511.18
IUPAC NameN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
SMILESCCOc1ccc(-c2nnc(C3CC(NC(=O)c4ccnc5cccnc45)C3)n2-c2ccc(C)s2)nc1
InChIInChI=1S/C27H25N7O2S/c1-3-36-19-7-8-22(30-15-19)26-33-32-25(34(26)23-9-6-16(2)37-23)17-13-18(14-17)31-27(35)20-10-12-28-21-5-4-11-29-24(20)21/h4-12,15,17-18H,3,13-14H2,1-2H3,(H,31,35)
InChIKeyLHGRLUMLHIHNBB-UHFFFAOYSA-N
XLogP4.72
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide?
The IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide (CID 146282427) is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide.
What is the SMILES notation for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide?
The canonical SMILES for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide is CCOc1ccc(-c2nnc(C3CC(NC(=O)c4ccnc5cccnc45)C3)n2-c2ccc(C)s2)nc1.
What is the InChIKey of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide?
The InChIKey is LHGRLUMLHIHNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2S/c1-3-36-19-7-8-22(30-15-19)26-33-32-25(34(26)23-9-6-16(2)37-23)17-13-18(14-17)31-27(35)20-10-12-28-21-5-4-11-29-24(20)21/h4-12,15,17-18H,3,13-14H2,1-2H3,(H,31,35).
What are the key properties of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide?
N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide has a molecular weight of 511.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide is sourced from PubChem (CID 146282427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).