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

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

2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide (PubChem CID 97107591) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide.

Molecular Properties

Compound Name	2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide
PubChem CID	97107591
Molecular Formula	C22H22N4O4S
Molecular Weight	438.51 g/mol
Exact Mass	438.14
IUPAC Name	2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide
SMILES	NC(=O)c1ccccc1OCC#CCNC(=O)C[C@@H]1CSc2nc3c(c(=O)n21)CCC3
InChI	InChI=1S/C22H22N4O4S/c23-20(28)16-6-1-2-9-18(16)30-11-4-3-10-24-19(27)12-14-13-31-22-25-17-8-5-7-15(17)21(29)26(14)22/h1-2,6,9,14H,5,7-8,10-13H2,(H2,23,28)(H,24,27)/t14-/m1/s1
InChIKey	NARKJRNKNUCTJR-CQSZACIVSA-N
XLogP	1.07
TPSA	116.31 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide?

The IUPAC name of 2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide (CID 97107591) is 2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide.

What is the SMILES notation for 2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide?

The canonical SMILES for 2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide is NC(=O)c1ccccc1OCC#CCNC(=O)C[C@@H]1CSc2nc3c(c(=O)n21)CCC3.

What is the InChIKey of 2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide?

The InChIKey is NARKJRNKNUCTJR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O4S/c23-20(28)16-6-1-2-9-18(16)30-11-4-3-10-24-19(27)12-14-13-31-22-25-17-8-5-7-15(17)21(29)26(14)22/h1-2,6,9,14H,5,7-8,10-13H2,(H2,23,28)(H,24,27)/t14-/m1/s1.

What are the key properties of 2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide?

2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide has a molecular weight of 438.51 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide is sourced from PubChem (CID 97107591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).