N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

C26H33N5O2S — CID 20884450

IUPACN-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCCc1nn(CC(=O)NCCCN(Cc2ccccc2)C(C)C)c(=O)c2cc3sc(C)cc3n12
InChIInChI=1S/C26H33N5O2S/c1-5-24-28-30(26(33)22-15-23-21(31(22)24)14-19(4)34-23)17-25(32)27-12-9-13-29(18(2)3)16-20-10-7-6-8-11-20/h6-8,10-11,14-15,18H,5,9,12-13,16-17H2,1-4H3,(H,27,32)
InChIKeyCRGBAHWHGNBJLD-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.00
Rot. Bonds10

About N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (PubChem CID 20884450) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
PubChem CID20884450
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC NameN-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCCc1nn(CC(=O)NCCCN(Cc2ccccc2)C(C)C)c(=O)c2cc3sc(C)cc3n12
InChIInChI=1S/C26H33N5O2S/c1-5-24-28-30(26(33)22-15-23-21(31(22)24)14-19(4)34-23)17-25(32)27-12-9-13-29(18(2)3)16-20-10-7-6-8-11-20/h6-8,10-11,14-15,18H,5,9,12-13,16-17H2,1-4H3,(H,27,32)
InChIKeyCRGBAHWHGNBJLD-UHFFFAOYSA-N
XLogP4.00
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (CID 20884450) is N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The canonical SMILES for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is CCc1nn(CC(=O)NCCCN(Cc2ccccc2)C(C)C)c(=O)c2cc3sc(C)cc3n12.
What is the InChIKey of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The InChIKey is CRGBAHWHGNBJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-5-24-28-30(26(33)22-15-23-21(31(22)24)14-19(4)34-23)17-25(32)27-12-9-13-29(18(2)3)16-20-10-7-6-8-11-20/h6-8,10-11,14-15,18H,5,9,12-13,16-17H2,1-4H3,(H,27,32).
What are the key properties of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide has a molecular weight of 479.65 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 20884450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).