N-[2-(4-chlorophenoxy)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

C21H22ClN3O3S2 — CID 26663239

About N-[2-(4-chlorophenoxy)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-(4-chlorophenoxy)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 26663239) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)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-(4-chlorophenoxy)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: 26663239
• Molecular Formula: C21H22ClN3O3S2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.08
• IUPAC Name: N-[2-(4-chlorophenoxy)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: O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCOc1ccc(Cl)cc1
• InChI: InChI=1S/C21H22ClN3O3S2/c22-13-4-6-14(7-5-13)28-10-9-23-18(26)8-11-29-12-17-24-20(27)19-15-2-1-3-16(15)30-21(19)25-17/h4-7H,1-3,8-12H2,(H,23,26)(H,24,25,27)
• InChIKey: IBGLCSNYVZWWQC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 84.08 Ų
• 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	464.01
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)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-(4-chlorophenoxy)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 26663239) is N-[2-(4-chlorophenoxy)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-(4-chlorophenoxy)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-(4-chlorophenoxy)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 O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCOc1ccc(Cl)cc1.

What is the InChIKey of N-[2-(4-chlorophenoxy)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 IBGLCSNYVZWWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c22-13-4-6-14(7-5-13)28-10-9-23-18(26)8-11-29-12-17-24-20(27)19-15-2-1-3-16(15)30-21(19)25-17/h4-7H,1-3,8-12H2,(H,23,26)(H,24,25,27).

What are the key properties of N-[2-(4-chlorophenoxy)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-(4-chlorophenoxy)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 464.01 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenoxy)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 26663239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).