N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

About N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (PubChem CID 134059098) has the molecular formula C22H23F2N3O3S2 and a molecular weight of 479.57 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name	N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
PubChem CID	134059098
Molecular Formula	C22H23F2N3O3S2
Molecular Weight	479.57 g/mol
Exact Mass	479.11
IUPAC Name	N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
SMILES	CN(Cc1ccc(OC(F)F)cc1)C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChI	InChI=1S/C22H23F2N3O3S2/c1-27(11-13-5-7-14(8-6-13)30-22(23)24)18(28)9-10-31-12-17-25-20(29)19-15-3-2-4-16(15)32-21(19)26-17/h5-8,22H,2-4,9-12H2,1H3,(H,25,26,29)
InChIKey	LMQQVRQBNKXTHL-UHFFFAOYSA-N
XLogP	4.36
TPSA	75.29 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	4.36
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-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (CID 134059098) is N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3.

What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The InChIKey is LMQQVRQBNKXTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S2/c1-27(11-13-5-7-14(8-6-13)30-22(23)24)18(28)9-10-31-12-17-25-20(29)19-15-3-2-4-16(15)32-21(19)26-17/h5-8,22H,2-4,9-12H2,1H3,(H,25,26,29).

What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide has a molecular weight of 479.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 134059098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).