2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide

About 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 3170051) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name	2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID	3170051
Molecular Formula	C22H25N3O3S2
Molecular Weight	443.59 g/mol
Exact Mass	443.13
IUPAC Name	2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILES	COCCCn1c(SCC(=O)Nc2cccc(C)c2)nc2sc3c(c2c1=O)CCC3
InChI	InChI=1S/C22H25N3O3S2/c1-14-6-3-7-15(12-14)23-18(26)13-29-22-24-20-19(16-8-4-9-17(16)30-20)21(27)25(22)10-5-11-28-2/h3,6-7,12H,4-5,8-11,13H2,1-2H3,(H,23,26)
InChIKey	IWRJTJVAPVVEIA-UHFFFAOYSA-N
XLogP	4.02
TPSA	73.22 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 3170051) is 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide is COCCCn1c(SCC(=O)Nc2cccc(C)c2)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The InChIKey is IWRJTJVAPVVEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-6-3-7-15(12-14)23-18(26)13-29-22-24-20-19(16-8-4-9-17(16)30-20)21(27)25(22)10-5-11-28-2/h3,6-7,12H,4-5,8-11,13H2,1-2H3,(H,23,26).

What are the key properties of 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 443.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 3170051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).