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-(methylcarbamoyl)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-(methylcarbamoyl)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-(methylcarbamoyl)acetamide (PubChem CID 2639819) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 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-(methylcarbamoyl)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-(methylcarbamoyl)acetamide
PubChem CID	2639819
Molecular Formula	C17H22N4O4S2
Molecular Weight	410.52 g/mol
Exact Mass	410.11
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-(methylcarbamoyl)acetamide
SMILES	CNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3
InChI	InChI=1S/C17H22N4O4S2/c1-18-16(24)19-12(22)9-26-17-20-14-13(10-5-3-6-11(10)27-14)15(23)21(17)7-4-8-25-2/h3-9H2,1-2H3,(H2,18,19,22,24)
InChIKey	CAODOTBGBDLYPA-UHFFFAOYSA-N
XLogP	1.53
TPSA	102.32 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(methylcarbamoyl)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-(methylcarbamoyl)acetamide (CID 2639819) 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-(methylcarbamoyl)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-(methylcarbamoyl)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-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)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-(methylcarbamoyl)acetamide?

The InChIKey is CAODOTBGBDLYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-18-16(24)19-12(22)9-26-17-20-14-13(10-5-3-6-11(10)27-14)15(23)21(17)7-4-8-25-2/h3-9H2,1-2H3,(H2,18,19,22,24).

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-(methylcarbamoyl)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-(methylcarbamoyl)acetamide has a molecular weight of 410.52 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(methylcarbamoyl)acetamide is sourced from PubChem (CID 2639819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).