N-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)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 55539886) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)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	55539886
Molecular Formula	C20H22N4O3S2
Molecular Weight	430.56 g/mol
Exact Mass	430.11
IUPAC Name	N-[(2-methoxy-4-pyridinyl)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	COc1cc(CNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)ccn1
InChI	InChI=1S/C20H22N4O3S2/c1-27-17-9-12(5-7-21-17)10-22-16(25)6-8-28-11-15-23-19(26)18-13-3-2-4-14(13)29-20(18)24-15/h5,7,9H,2-4,6,8,10-11H2,1H3,(H,22,25)(H,23,24,26)
InChIKey	QTDKJMGDIVLUMA-UHFFFAOYSA-N
XLogP	2.82
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
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 N-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)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 55539886) is N-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)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 COc1cc(CNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)ccn1.

What is the InChIKey of N-[(2-methoxy-4-pyridinyl)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 QTDKJMGDIVLUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-27-17-9-12(5-7-21-17)10-22-16(25)6-8-28-11-15-23-19(26)18-13-3-2-4-14(13)29-20(18)24-15/h5,7,9H,2-4,6,8,10-11H2,1H3,(H,22,25)(H,23,24,26).

What are the key properties of N-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)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 430.56 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxy-4-pyridinyl)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 55539886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).