N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

C23H28N4O3S2 — CID 3170058

About N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (PubChem CID 3170058) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
• PubChem CID: 3170058
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
• SMILES: COCCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sc3c(c2c1=O)CCC3
• InChI: InChI=1S/C23H28N4O3S2/c1-26(2)16-10-8-15(9-11-16)24-19(28)14-31-23-25-21-20(17-6-4-7-18(17)32-21)22(29)27(23)12-5-13-30-3/h8-11H,4-7,12-14H2,1-3H3,(H,24,28)
• InChIKey: ZZJQUJPQQZNWBK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (CID 3170058) is N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sc3c(c2c1=O)CCC3.

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

The InChIKey is ZZJQUJPQQZNWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-26(2)16-10-8-15(9-11-16)24-19(28)14-31-23-25-21-20(17-6-4-7-18(17)32-21)22(29)27(23)12-5-13-30-3/h8-11H,4-7,12-14H2,1-3H3,(H,24,28).

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

N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide has a molecular weight of 472.64 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is sourced from PubChem (CID 3170058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).