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

C20H25N3O2S — CID 2053967

IUPACN,N-dibutyl-10-methyl-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)n3cccc(C)c3nc2s1
InChIInChI=1S/C20H25N3O2S/c1-4-6-10-22(11-7-5-2)20(25)16-13-15-18(26-16)21-17-14(3)9-8-12-23(17)19(15)24/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyDXXOXNHYAFRVAK-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.26
Rot. Bonds7

About N,N-dibutyl-10-methyl-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-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2053967) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N,N-dibutyl-10-methyl-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-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2053967
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN,N-dibutyl-10-methyl-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)n3cccc(C)c3nc2s1
InChIInChI=1S/C20H25N3O2S/c1-4-6-10-22(11-7-5-2)20(25)16-13-15-18(26-16)21-17-14(3)9-8-12-23(17)19(15)24/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyDXXOXNHYAFRVAK-UHFFFAOYSA-N
XLogP4.26
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dibutyl-10-methyl-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-10-methyl-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-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2053967) is N,N-dibutyl-10-methyl-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-10-methyl-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-10-methyl-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)n3cccc(C)c3nc2s1.
What is the InChIKey of N,N-dibutyl-10-methyl-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 DXXOXNHYAFRVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-4-6-10-22(11-7-5-2)20(25)16-13-15-18(26-16)21-17-14(3)9-8-12-23(17)19(15)24/h8-9,12-13H,4-7,10-11H2,1-3H3.
What are the key properties of N,N-dibutyl-10-methyl-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-10-methyl-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 371.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-10-methyl-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 2053967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).