N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C19H23N3O2S — CID 5058050

IUPACN,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C19H23N3O2S/c1-3-5-10-21(11-6-4-2)19(24)15-13-14-17(25-15)20-16-9-7-8-12-22(16)18(14)23/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyHNNDDRZRIMGCMB-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.95
Rot. Bonds7

About N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 5058050) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID5058050
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameN,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C19H23N3O2S/c1-3-5-10-21(11-6-4-2)19(24)15-13-14-17(25-15)20-16-9-7-8-12-22(16)18(14)23/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyHNNDDRZRIMGCMB-UHFFFAOYSA-N
XLogP3.95
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 5058050) is N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is CCCCN(CCCC)C(=O)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is HNNDDRZRIMGCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-3-5-10-21(11-6-4-2)19(24)15-13-14-17(25-15)20-16-9-7-8-12-22(16)18(14)23/h7-9,12-13H,3-6,10-11H2,1-2H3.
What are the key properties of N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 5058050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).