N-[2-(N-methylanilino)ethyl]-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-(N-methylanilino)ethyl]-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-(N-methylanilino)ethyl]-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 24655102) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[2-(N-methylanilino)ethyl]-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-(N-methylanilino)ethyl]-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	24655102
Molecular Formula	C22H26N4O2S2
Molecular Weight	442.61 g/mol
Exact Mass	442.15
IUPAC Name	N-[2-(N-methylanilino)ethyl]-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(CCNC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccccc1
InChI	InChI=1S/C22H26N4O2S2/c1-26(15-6-3-2-4-7-15)12-11-23-19(27)10-13-29-14-18-24-21(28)20-16-8-5-9-17(16)30-22(20)25-18/h2-4,6-7H,5,8-14H2,1H3,(H,23,27)(H,24,25,28)
InChIKey	ACVXIHQIJAFEFP-UHFFFAOYSA-N
XLogP	3.35
TPSA	78.09 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
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-[2-(N-methylanilino)ethyl]-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-(N-methylanilino)ethyl]-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 24655102) is N-[2-(N-methylanilino)ethyl]-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-(N-methylanilino)ethyl]-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-(N-methylanilino)ethyl]-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(CCNC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccccc1.

What is the InChIKey of N-[2-(N-methylanilino)ethyl]-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 ACVXIHQIJAFEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-26(15-6-3-2-4-7-15)12-11-23-19(27)10-13-29-14-18-24-21(28)20-16-8-5-9-17(16)30-22(20)25-18/h2-4,6-7H,5,8-14H2,1H3,(H,23,27)(H,24,25,28).

What are the key properties of N-[2-(N-methylanilino)ethyl]-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-(N-methylanilino)ethyl]-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 442.61 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(N-methylanilino)ethyl]-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 24655102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).