N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide

C21H21N7O2S — CID 16859142

IUPACN-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
SMILESO=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCCCn1ccnc1
InChIInChI=1S/C21H21N7O2S/c29-18(23-7-4-9-26-10-8-22-14-26)11-16-13-31-21-25-19-17(20(30)27(16)21)12-24-28(19)15-5-2-1-3-6-15/h1-3,5-6,8,10,12,14,16H,4,7,9,11,13H2,(H,23,29)
InChIKeyZAGQCUWEWOLPAQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.02
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide

N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide (PubChem CID 16859142) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
PubChem CID16859142
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
SMILESO=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCCCn1ccnc1
InChIInChI=1S/C21H21N7O2S/c29-18(23-7-4-9-26-10-8-22-14-26)11-16-13-31-21-25-19-17(20(30)27(16)21)12-24-28(19)15-5-2-1-3-6-15/h1-3,5-6,8,10,12,14,16H,4,7,9,11,13H2,(H,23,29)
InChIKeyZAGQCUWEWOLPAQ-UHFFFAOYSA-N
XLogP2.02
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide (CID 16859142) is N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide is O=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
The InChIKey is ZAGQCUWEWOLPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c29-18(23-7-4-9-26-10-8-22-14-26)11-16-13-31-21-25-19-17(20(30)27(16)21)12-24-28(19)15-5-2-1-3-6-15/h1-3,5-6,8,10,12,14,16H,4,7,9,11,13H2,(H,23,29).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide?
N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide is sourced from PubChem (CID 16859142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).