N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

C23H27N5O5S — CID 90097920

IUPACN-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
SMILESCN(C)C(=O)C(=O)NC12CCC(CC1)Cn1c2nc(C(=O)NCC2=CC=CCC2=S)c(O)c1=O
InChIInChI=1S/C23H27N5O5S/c1-27(2)21(33)19(31)26-23-9-7-13(8-10-23)12-28-20(32)17(29)16(25-22(23)28)18(30)24-11-14-5-3-4-6-15(14)34/h3-5,13,29H,6-12H2,1-2H3,(H,24,30)(H,26,31)
InChIKeyAZTJIGVSWXHKJZ-UHFFFAOYSA-N
MW485.57 g/mol
LogP0.54
Rot. Bonds4

About N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 90097920) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

Compound NameN-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
PubChem CID90097920
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC NameN-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
SMILESCN(C)C(=O)C(=O)NC12CCC(CC1)Cn1c2nc(C(=O)NCC2=CC=CCC2=S)c(O)c1=O
InChIInChI=1S/C23H27N5O5S/c1-27(2)21(33)19(31)26-23-9-7-13(8-10-23)12-28-20(32)17(29)16(25-22(23)28)18(30)24-11-14-5-3-4-6-15(14)34/h3-5,13,29H,6-12H2,1-2H3,(H,24,30)(H,26,31)
InChIKeyAZTJIGVSWXHKJZ-UHFFFAOYSA-N
XLogP0.54
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The IUPAC name of N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 90097920) is N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.
What is the SMILES notation for N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The canonical SMILES for N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is CN(C)C(=O)C(=O)NC12CCC(CC1)Cn1c2nc(C(=O)NCC2=CC=CCC2=S)c(O)c1=O.
What is the InChIKey of N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
The InChIKey is AZTJIGVSWXHKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-27(2)21(33)19(31)26-23-9-7-13(8-10-23)12-28-20(32)17(29)16(25-22(23)28)18(30)24-11-14-5-3-4-6-15(14)34/h3-5,13,29H,6-12H2,1-2H3,(H,24,30)(H,26,31).
What are the key properties of N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?
N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 485.57 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-hydroxy-6-oxo-4-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 90097920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).