4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide

C21H20N4O3S — CID 90549708

IUPAC4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)cc1
InChIInChI=1S/C21H20N4O3S/c22-19(27)14-8-6-13(7-9-14)3-2-10-23-18(26)11-15-12-29-21-24-17-5-1-4-16(17)20(28)25(15)21/h6-9,15H,1,4-5,10-12H2,(H2,22,27)(H,23,26)
InChIKeyACFNXTRIDCZOHL-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.04
Rot. Bonds4

About 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide

4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide (PubChem CID 90549708) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide
PubChem CID90549708
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)cc1
InChIInChI=1S/C21H20N4O3S/c22-19(27)14-8-6-13(7-9-14)3-2-10-23-18(26)11-15-12-29-21-24-17-5-1-4-16(17)20(28)25(15)21/h6-9,15H,1,4-5,10-12H2,(H2,22,27)(H,23,26)
InChIKeyACFNXTRIDCZOHL-UHFFFAOYSA-N
XLogP1.04
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide (CID 90549708) is 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)cc1.
What is the InChIKey of 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide?
The InChIKey is ACFNXTRIDCZOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-19(27)14-8-6-13(7-9-14)3-2-10-23-18(26)11-15-12-29-21-24-17-5-1-4-16(17)20(28)25(15)21/h6-9,15H,1,4-5,10-12H2,(H2,22,27)(H,23,26).
What are the key properties of 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide?
4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide has a molecular weight of 408.48 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90549708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).