N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide

C21H22N4O3S — CID 90579229

IUPACN-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
SMILESCc1ccc(OCC#CCNC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)cn1
InChIInChI=1S/C21H22N4O3S/c1-14-7-8-16(12-23-14)28-10-3-2-9-22-19(26)11-15-13-29-21-24-18-6-4-5-17(18)20(27)25(15)21/h7-8,12,15H,4-6,9-11,13H2,1H3,(H,22,26)
InChIKeyXXJINKLJVVJIFB-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.67
Rot. Bonds5

About N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide

N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide (PubChem CID 90579229) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
PubChem CID90579229
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
SMILESCc1ccc(OCC#CCNC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)cn1
InChIInChI=1S/C21H22N4O3S/c1-14-7-8-16(12-23-14)28-10-3-2-9-22-19(26)11-15-13-29-21-24-18-6-4-5-17(18)20(27)25(15)21/h7-8,12,15H,4-6,9-11,13H2,1H3,(H,22,26)
InChIKeyXXJINKLJVVJIFB-UHFFFAOYSA-N
XLogP1.67
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The IUPAC name of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide (CID 90579229) is N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide.
What is the SMILES notation for N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The canonical SMILES for N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide is Cc1ccc(OCC#CCNC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)cn1.
What is the InChIKey of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The InChIKey is XXJINKLJVVJIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-7-8-16(12-23-14)28-10-3-2-9-22-19(26)11-15-13-29-21-24-18-6-4-5-17(18)20(27)25(15)21/h7-8,12,15H,4-6,9-11,13H2,1H3,(H,22,26).
What are the key properties of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide is sourced from PubChem (CID 90579229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).