N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide

C28H26N6O2S — CID 146282481

IUPACN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide
SMILESCCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc5cccnc45)C3)n2-c2ccc(C)s2)nc1
InChIInChI=1S/C28H26N6O2S/c1-3-36-21-10-11-23(30-16-21)27-33-32-26(34(27)24-12-9-17(2)37-24)19-14-20(15-19)31-28(35)22-8-4-6-18-7-5-13-29-25(18)22/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,31,35)
InChIKeyGKBCDIBXHZMZGY-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.32
Rot. Bonds7

About N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide (PubChem CID 146282481) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 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]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide
PubChem CID146282481
Molecular FormulaC28H26N6O2S
Molecular Weight510.62 g/mol
Exact Mass510.18
IUPAC NameN-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide
SMILESCCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc5cccnc45)C3)n2-c2ccc(C)s2)nc1
InChIInChI=1S/C28H26N6O2S/c1-3-36-21-10-11-23(30-16-21)27-33-32-26(34(27)24-12-9-17(2)37-24)19-14-20(15-19)31-28(35)22-8-4-6-18-7-5-13-29-25(18)22/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,31,35)
InChIKeyGKBCDIBXHZMZGY-UHFFFAOYSA-N
XLogP5.32
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]quinoline-8-carboxamide?
The IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide (CID 146282481) is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-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]quinoline-8-carboxamide?
The canonical SMILES for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide is CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cccc5cccnc45)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]quinoline-8-carboxamide?
The InChIKey is GKBCDIBXHZMZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S/c1-3-36-21-10-11-23(30-16-21)27-33-32-26(34(27)24-12-9-17(2)37-24)19-14-20(15-19)31-28(35)22-8-4-6-18-7-5-13-29-25(18)22/h4-13,16,19-20H,3,14-15H2,1-2H3,(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]quinoline-8-carboxamide?
N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]quinoline-8-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]quinoline-8-carboxamide is sourced from PubChem (CID 146282481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).