N-(2-methoxyphenyl)-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

About N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 3170027) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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	3170027
Molecular Formula	C22H25N3O4S2
Molecular Weight	459.59 g/mol
Exact Mass	459.13
IUPAC Name	N-(2-methoxyphenyl)-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)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCC3
InChI	InChI=1S/C22H25N3O4S2/c1-28-12-6-11-25-21(27)19-14-7-5-10-17(14)31-20(19)24-22(25)30-13-18(26)23-15-8-3-4-9-16(15)29-2/h3-4,8-9H,5-7,10-13H2,1-2H3,(H,23,26)
InChIKey	APDRFNXDFJAMSB-UHFFFAOYSA-N
XLogP	3.72
TPSA	82.45 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)-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-(2-methoxyphenyl)-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 3170027) is N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of N-(2-methoxyphenyl)-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 APDRFNXDFJAMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-28-12-6-11-25-21(27)19-14-7-5-10-17(14)31-20(19)24-22(25)30-13-18(26)23-15-8-3-4-9-16(15)29-2/h3-4,8-9H,5-7,10-13H2,1-2H3,(H,23,26).

What are the key properties of N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 459.59 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-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 3170027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).