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

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

N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(3-phenoxypropyl)acetamide (PubChem CID 38580451) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(3-phenoxypropyl)acetamide.

Molecular Properties

Compound Name	N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(3-phenoxypropyl)acetamide
PubChem CID	38580451
Molecular Formula	C22H25N3O3S2
Molecular Weight	443.59 g/mol
Exact Mass	443.13
IUPAC Name	N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(3-phenoxypropyl)acetamide
SMILES	CN(CCCOc1ccccc1)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChI	InChI=1S/C22H25N3O3S2/c1-25(11-6-12-28-15-7-3-2-4-8-15)19(26)14-29-13-18-23-21(27)20-16-9-5-10-17(16)30-22(20)24-18/h2-4,7-8H,5-6,9-14H2,1H3,(H,23,24,27)
InChIKey	OSGMMMBQKJMCKY-UHFFFAOYSA-N
XLogP	3.63
TPSA	75.29 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(3-phenoxypropyl)acetamide (CID 38580451) is N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(3-phenoxypropyl)acetamide.

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

The canonical SMILES for N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(3-phenoxypropyl)acetamide is CN(CCCOc1ccccc1)C(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3.

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

The InChIKey is OSGMMMBQKJMCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-25(11-6-12-28-15-7-3-2-4-8-15)19(26)14-29-13-18-23-21(27)20-16-9-5-10-17(16)30-22(20)24-18/h2-4,7-8H,5-6,9-14H2,1H3,(H,23,24,27).

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

N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(3-phenoxypropyl)acetamide has a molecular weight of 443.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(3-phenoxypropyl)acetamide is sourced from PubChem (CID 38580451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).