N-[[3-(morpholin-4-ylmethyl)phenyl]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-[[3-(morpholin-4-ylmethyl)phenyl]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-[[3-(morpholin-4-ylmethyl)phenyl]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 55814606) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[[3-(morpholin-4-ylmethyl)phenyl]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-[[3-(morpholin-4-ylmethyl)phenyl]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	55814606
Molecular Formula	C25H30N4O3S2
Molecular Weight	498.67 g/mol
Exact Mass	498.18
IUPAC Name	N-[[3-(morpholin-4-ylmethyl)phenyl]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	O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1cccc(CN2CCOCC2)c1
InChI	InChI=1S/C25H30N4O3S2/c30-22(26-14-17-3-1-4-18(13-17)15-29-8-10-32-11-9-29)7-12-33-16-21-27-24(31)23-19-5-2-6-20(19)34-25(23)28-21/h1,3-4,13H,2,5-12,14-16H2,(H,26,30)(H,27,28,31)
InChIKey	RYGWDBRRDKJUPT-UHFFFAOYSA-N
XLogP	3.25
TPSA	87.32 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	3.25
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-[[3-(morpholin-4-ylmethyl)phenyl]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-[[3-(morpholin-4-ylmethyl)phenyl]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 55814606) is N-[[3-(morpholin-4-ylmethyl)phenyl]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-[[3-(morpholin-4-ylmethyl)phenyl]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-[[3-(morpholin-4-ylmethyl)phenyl]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 O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1cccc(CN2CCOCC2)c1.

What is the InChIKey of N-[[3-(morpholin-4-ylmethyl)phenyl]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 RYGWDBRRDKJUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c30-22(26-14-17-3-1-4-18(13-17)15-29-8-10-32-11-9-29)7-12-33-16-21-27-24(31)23-19-5-2-6-20(19)34-25(23)28-21/h1,3-4,13H,2,5-12,14-16H2,(H,26,30)(H,27,28,31).

What are the key properties of N-[[3-(morpholin-4-ylmethyl)phenyl]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-[[3-(morpholin-4-ylmethyl)phenyl]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 498.67 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(morpholin-4-ylmethyl)phenyl]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 55814606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).