ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

About ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 145233504) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name	ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID	145233504
Molecular Formula	C28H41N5O4S
Molecular Weight	543.73 g/mol
Exact Mass	543.29
IUPAC Name	ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILES	CC.CC(=O)NCCOCCOCCO.Cc1ccc(C2=NCc3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChI	InChI=1S/C18H18N4S.C8H17NO4.C2H6/c1-10-5-7-14(8-6-10)17-16-11(2)12(3)23-18(16)22-13(4)20-21-15(22)9-19-17;1-8(11)9-2-4-12-6-7-13-5-3-10;1-2/h5-8H,9H2,1-4H3;10H,2-7H2,1H3,(H,9,11);1-2H3
InChIKey	QLPBASMDGQWXFK-UHFFFAOYSA-N
XLogP	4.09
TPSA	110.86 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 145233504) is ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

What is the SMILES notation for ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CC.CC(=O)NCCOCCOCCO.Cc1ccc(C2=NCc3nnc(C)n3-c3sc(C)c(C)c32)cc1.

What is the InChIKey of ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is QLPBASMDGQWXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S.C8H17NO4.C2H6/c1-10-5-7-14(8-6-10)17-16-11(2)12(3)23-18(16)22-13(4)20-21-15(22)9-19-17;1-8(11)9-2-4-12-6-7-13-5-3-10;1-2/h5-8H,9H2,1-4H3;10H,2-7H2,1H3,(H,9,11);1-2H3.

What are the key properties of ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 543.73 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]acetamide;4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 145233504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).