N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C15H11N3O2S2 — CID 32728329

IUPACN-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(nc4sccn43)s2)cc1
InChIInChI=1S/C15H11N3O2S2/c1-20-10-4-2-9(3-5-10)16-13(19)12-8-11-14(22-12)17-15-18(11)6-7-21-15/h2-8H,1H3,(H,16,19)
InChIKeyABZTVNREIOXKAR-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.87
Rot. Bonds3

About N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 32728329) has the molecular formula C15H11N3O2S2 and a molecular weight of 329.41 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID32728329
Molecular FormulaC15H11N3O2S2
Molecular Weight329.41 g/mol
Exact Mass329.03
IUPAC NameN-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3c(nc4sccn43)s2)cc1
InChIInChI=1S/C15H11N3O2S2/c1-20-10-4-2-9(3-5-10)16-13(19)12-8-11-14(22-12)17-15-18(11)6-7-21-15/h2-8H,1H3,(H,16,19)
InChIKeyABZTVNREIOXKAR-UHFFFAOYSA-N
XLogP3.87
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 35826986
N-[(2-methoxyphenyl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32736162
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 37201848
N-(1H-imidazol-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 55027574
N-[2-methyl-3-(methylcarbamoyl)phenyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 55660763
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
N-(3-hydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43390165
N-(2-ethylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 115612875
(2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid
CID 104964376
N-[2-oxo-2-(propylamino)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 35353678
N-(pyridin-4-ylmethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 17408123
N-cyclopentyloxy-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 83190261

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 32728329) is N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is COc1ccc(NC(=O)c2cc3c(nc4sccn43)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is ABZTVNREIOXKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S2/c1-20-10-4-2-9(3-5-10)16-13(19)12-8-11-14(22-12)17-15-18(11)6-7-21-15/h2-8H,1H3,(H,16,19).
What are the key properties of N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 329.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 32728329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).